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NCID-ZINC01575591

 MMsINC code: MMs02234369
Type: Neutral
Formula: C7H12O
SMILES:   O=C1C(CCC1C)C
InChI:   InChI=1/C7H12O/c1-5-3-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.64165  SlogP: 1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168636  Sterimol/B1: 2.77596  Sterimol/B2: 3.31193  Sterimol/B3: 3.31862
  Sterimol/B4: 4.15157  Sterimol/L: 9.42699 
 
 Surface and Volume Properties
  Accessible surface: 301.016  Positive charged surface: 214.978  Negative charged surface: 86.0384  Volume: 127.25
  Hydrophobic surface: 224.572  Hydrophilic surface: 76.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.