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NCID-ZINC01575590

 MMsINC code: MMs02234368
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7031 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: 0.168521  Sterimol/B1: 3.03621  Sterimol/B2: 3.0521  Sterimol/B3: 3.38324
  Sterimol/B4: 4.08817  Sterimol/L: 9.42687 
 
 Surface and Volume Properties
  Accessible surface: 302.779  Positive charged surface: 216.144  Negative charged surface: 86.6352  Volume: 127.25
  Hydrophobic surface: 227.678  Hydrophilic surface: 75.101
 
 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.