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PUBCHEM-ZINC03874223

 MMsINC code: MMs03082202
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
InChI:   InChI=1/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,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)=116.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.59736  SlogP: 4.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186585  Sterimol/B1: 2.31948  Sterimol/B2: 2.71729  Sterimol/B3: 5.56743
  Sterimol/B4: 6.80598  Sterimol/L: 15.3203 
 
 Surface and Volume Properties
  Accessible surface: 558.791  Positive charged surface: 368.734  Negative charged surface: 190.057  Volume: 352.25
  Hydrophobic surface: 452.211  Hydrophilic surface: 106.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.