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NCID-ZINC04721194

 MMsINC code: MMs02396955
Type: Neutral
Formula: C23H34O3
SMILES:   OC1(C2C(C3CCC(C(=O)C)C3(C1)C)CC(C1=CC(=O)CCC12C)C)C
InChI:   InChI=1/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17+,18-,20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.88647  SlogP: 4.3304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126808  Sterimol/B1: 2.46879  Sterimol/B2: 3.43237  Sterimol/B3: 3.77987
  Sterimol/B4: 7.8718  Sterimol/L: 15.3513 
 
 Surface and Volume Properties
  Accessible surface: 547.624  Positive charged surface: 366.354  Negative charged surface: 181.27  Volume: 360.375
  Hydrophobic surface: 396.488  Hydrophilic surface: 151.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.