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PUBCHEM-ZINC01845032

 MMsINC code: MMs02823534
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C1CC(C1)CCCC
InChI:   InChI=1/C9H16O2/c1-2-3-4-7-5-8(6-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927757  Sterimol/B1: 2.62642  Sterimol/B2: 3.26895  Sterimol/B3: 3.42501
  Sterimol/B4: 4.5252  Sterimol/L: 12.727 
 
 Surface and Volume Properties
  Accessible surface: 380.487  Positive charged surface: 188.07  Negative charged surface: 80.0061  Volume: 170.25
  Hydrophobic surface: 267.636  Hydrophilic surface: 112.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02823535
PUBCHEM-ZINC01845032