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PUBCHEM-ZINC05510758

 MMsINC code: MMs03291987
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)CC1CCC(N)CC1)C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6,10H2,1H3/t7-,8-

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Potential Energy
Epot(MMFF94)=14.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.60424  SlogP: 1.067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687793  Sterimol/B1: 2.90007  Sterimol/B2: 3.14352  Sterimol/B3: 3.29318
  Sterimol/B4: 4.46179  Sterimol/L: 13.2748 
 
 Surface and Volume Properties
  Accessible surface: 387.708  Positive charged surface: 321.183  Negative charged surface: 66.5252  Volume: 180.375
  Hydrophobic surface: 291.859  Hydrophilic surface: 95.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03291988
PUBCHEM-ZINC05510758