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NCID-ZINC01722318

 MMsINC code: MMs02346820
Type: Neutral
Formula: C7H10O
SMILES:   O=C1C2C(C2)CCC1
InChI:   InChI=1/C7H10O/c8-7-3-1-2-5-4-6(5)7/h5-6H,1-4H2/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.85306  SlogP: 1.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303276  Sterimol/B1: 2.55936  Sterimol/B2: 3.26941  Sterimol/B3: 3.35389
  Sterimol/B4: 5.03931  Sterimol/L: 8.18091 
 
 Surface and Volume Properties
  Accessible surface: 284.887  Positive charged surface: 193.263  Negative charged surface: 91.6242  Volume: 118.25
  Hydrophobic surface: 219.571  Hydrophilic surface: 65.316
 
 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.