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PUBCHEM-ZINC05134036

 MMsINC code: MMs03208956
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2C(CC1)CCCC2
InChI:   InChI=1/C9H14O/c10-9-6-5-7-3-1-2-4-8(7)9/h7-8H,1-6H2/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.8835  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171485  Sterimol/B1: 2.64957  Sterimol/B2: 3.17765  Sterimol/B3: 3.18823
  Sterimol/B4: 5.02909  Sterimol/L: 9.36388 
 
 Surface and Volume Properties
  Accessible surface: 323.654  Positive charged surface: 242.473  Negative charged surface: 81.1811  Volume: 150.375
  Hydrophobic surface: 279.46  Hydrophilic surface: 44.194
 
 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.