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PUBCHEM-ZINC05247015

 MMsINC code: MMs03227420
Type: Neutral
Formula: C22H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CCC
InChI:   InChI=1/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/t17-,18+,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.50827  SlogP: 5.0495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135489  Sterimol/B1: 2.80379  Sterimol/B2: 2.81089  Sterimol/B3: 5.51883
  Sterimol/B4: 5.63162  Sterimol/L: 16.4093 
 
 Surface and Volume Properties
  Accessible surface: 548.716  Positive charged surface: 384.402  Negative charged surface: 164.314  Volume: 345.875
  Hydrophobic surface: 421.644  Hydrophilic surface: 127.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.