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NCID-ZINC01613389

 MMsINC code: MMs02263533
Type: Neutral
Formula: C29H38O4
SMILES:   O=C1C(C=2C(=CC1=O)C1(C(=CC=2)C2(CCC3(C(CC(CC3)(C(O)=O)C)C2(C
C1)C)C)C)C)C
InChI:   InChI=1/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,17,22H,9-14,16H2,1-6H3,(H,32,33)/t17-,22+,25+,26-,27-,28+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.619 g/mol  logS: -8.93117  SlogP: 6.0709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308113  Sterimol/B1: 3.27879  Sterimol/B2: 4.05027  Sterimol/B3: 5.48273
  Sterimol/B4: 7.49978  Sterimol/L: 14.4159 
 
 Surface and Volume Properties
  Accessible surface: 605.08  Positive charged surface: 377.207  Negative charged surface: 227.872  Volume: 440.375
  Hydrophobic surface: 365.56  Hydrophilic surface: 239.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02263534
NCID-ZINC01613389