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CHEMDIV-ZINC06751369

 MMsINC code: MMs01014333
Type: Neutral
Formula: C26H35NO4
SMILES:   O1c2c(c3c(oc(C(=O)NC4CCCC(C)C4C)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C26H35NO4/c1-15-8-7-9-18(16(15)2)27-25(29)24-17(3)22-20(30-24)10-11-21-23(22)19(28)14-26(31-21)12-5-4-6-13-26/h10-11,15-16,18-19,28H,4-9,12-14H2,1-3H3,(H,27,29)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -7.12101  SlogP: 5.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447677  Sterimol/B1: 2.10236  Sterimol/B2: 3.30532  Sterimol/B3: 4.71603
  Sterimol/B4: 7.33309  Sterimol/L: 20.8 
 
 Surface and Volume Properties
  Accessible surface: 694.783  Positive charged surface: 507.911  Negative charged surface: 181.888  Volume: 422.875
  Hydrophobic surface: 593.419  Hydrophilic surface: 101.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.