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ACROSORGANICS-ZINC00155331

 MMsINC code: MMs00005135
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)CN1CCCCC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.97796  SlogP: 1.0354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577409  Sterimol/B1: 2.96105  Sterimol/B2: 3.2355  Sterimol/B3: 3.68884
  Sterimol/B4: 4.02543  Sterimol/L: 13.4319 
 
 Surface and Volume Properties
  Accessible surface: 401.069  Positive charged surface: 324.796  Negative charged surface: 76.2727  Volume: 182.625
  Hydrophobic surface: 342.223  Hydrophilic surface: 58.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00005136
ACROSORGANICS-ZINC00155331