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APOLLO-ZINC02529851

 MMsINC code: MMs00052963
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)CC1CCCNC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h8,10H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=8.90204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.60349  SlogP: 0.9392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562108  Sterimol/B1: 2.64467  Sterimol/B2: 3.21096  Sterimol/B3: 3.66041
  Sterimol/B4: 3.92307  Sterimol/L: 13.4631 
 
 Surface and Volume Properties
  Accessible surface: 398.398  Positive charged surface: 323.011  Negative charged surface: 75.3872  Volume: 182.625
  Hydrophobic surface: 311.759  Hydrophilic surface: 86.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00052964
APOLLO-ZINC02529851