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IBS-ZINC03881346

 MMsINC code: MMs01871221
Type: Neutral
Formula: C20H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C
InChI:   InChI=1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.94394  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141567  Sterimol/B1: 2.47321  Sterimol/B2: 2.76524  Sterimol/B3: 4.91458
  Sterimol/B4: 5.79504  Sterimol/L: 14.829 
 
 Surface and Volume Properties
  Accessible surface: 510.587  Positive charged surface: 381.329  Negative charged surface: 129.258  Volume: 319.875
  Hydrophobic surface: 368.789  Hydrophilic surface: 141.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.