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ACROSORGANICS-ZINC00155007

 MMsINC code: MMs00005023
Type: Neutral
Formula: C7H14N2O2
SMILES:   O(CC)C(=O)N1CCNCC1
InChI:   InChI=1/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.201 g/mol  logS: 0.02307  SlogP: 0.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803193  Sterimol/B1: 2.97925  Sterimol/B2: 3.16766  Sterimol/B3: 3.51229
  Sterimol/B4: 4.30724  Sterimol/L: 11.7477 
 
 Surface and Volume Properties
  Accessible surface: 363.651  Positive charged surface: 308.287  Negative charged surface: 55.3639  Volume: 160.375
  Hydrophobic surface: 277.148  Hydrophilic surface: 86.503
 
 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


MMs00005024
ACROSORGANICS-ZINC00155007