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NCID-ZINC05641095

 MMsINC code: MMs02482083
Type: Neutral
Formula: C20H34O3
SMILES:   OC1CCC2(C(CCC=3C2CCC(C=3)(C(O)CO)C)C1(C)C)C
InChI:   InChI=1/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.489 g/mol  logS: -3.39079  SlogP: 3.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228925  Sterimol/B1: 3.36339  Sterimol/B2: 3.94371  Sterimol/B3: 5.3946
  Sterimol/B4: 5.46989  Sterimol/L: 13.3596 
 
 Surface and Volume Properties
  Accessible surface: 522.15  Positive charged surface: 389.146  Negative charged surface: 133.004  Volume: 334.5
  Hydrophobic surface: 340.308  Hydrophilic surface: 181.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.