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NCID-ZINC04802073

 MMsINC code: MMs02407268
Type: Neutral
Formula: C23H34O3
SMILES:   OC1(CC2C(C3CCC(C(O)C)C13C)CCC1CC(=O)CCC12C)C#C
InChI:   InChI=1/C23H34O3/c1-5-23(26)13-20-17(19-9-8-18(14(2)24)22(19,23)4)7-6-15-12-16(25)10-11-21(15,20)3/h1,14-15,17-20,24,26H,6-13H2,2-4H3/t14-,15-,17+,18-,19+,20+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.15104  SlogP: 3.56941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212638  Sterimol/B1: 4.55673  Sterimol/B2: 4.62467  Sterimol/B3: 4.75085
  Sterimol/B4: 5.14137  Sterimol/L: 14.8202 
 
 Surface and Volume Properties
  Accessible surface: 547.082  Positive charged surface: 370.569  Negative charged surface: 176.513  Volume: 366.375
  Hydrophobic surface: 396.312  Hydrophilic surface: 150.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.