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PUBCHEM-ZINC04098258

 MMsINC code: MMs03090893
Type: Neutral
Formula: C16H24O3
SMILES:   O(C(=O)C=1CCC(CC=1)C(CC(=O)C=C(C)C)C)C
InChI:   InChI=1/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.365 g/mol  logS: -3.73254  SlogP: 3.4474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296144  Sterimol/B1: 2.24379  Sterimol/B2: 2.56449  Sterimol/B3: 3.58134
  Sterimol/B4: 5.94818  Sterimol/L: 18.0842 
 
 Surface and Volume Properties
  Accessible surface: 535.607  Positive charged surface: 389.467  Negative charged surface: 146.14  Volume: 282.125
  Hydrophobic surface: 447.696  Hydrophilic surface: 87.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.