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NCID-ZINC04743422

 MMsINC code: MMs02399480
Type: Neutral
Formula: C19H32O3
SMILES:   OC1CCC2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C19H32O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.462 g/mol  logS: -2.99431  SlogP: 2.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244307  Sterimol/B1: 2.16319  Sterimol/B2: 3.58904  Sterimol/B3: 5.17208
  Sterimol/B4: 6.53332  Sterimol/L: 13.1175 
 
 Surface and Volume Properties
  Accessible surface: 494.409  Positive charged surface: 385.965  Negative charged surface: 108.443  Volume: 312.125
  Hydrophobic surface: 356.158  Hydrophilic surface: 138.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.