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PUBCHEM-ZINC03875971

 MMsINC code: MMs03083156
Type: Neutral
Formula: C21H32O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -6.12141  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123983  Sterimol/B1: 3.15134  Sterimol/B2: 3.33904  Sterimol/B3: 4.26767
  Sterimol/B4: 5.27884  Sterimol/L: 15.9123 
 
 Surface and Volume Properties
  Accessible surface: 521.355  Positive charged surface: 364.966  Negative charged surface: 156.389  Volume: 329.375
  Hydrophobic surface: 402.302  Hydrophilic surface: 119.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.