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CHEMBRIDGE-ZINC02872807

 MMsINC code: MMs00730727
Type: Neutral
Formula: C12H16N2O3
SMILES:   o1cccc1C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C12H16N2O3/c15-11-5-1-7-14(11)8-3-6-13-12(16)10-4-2-9-17-10/h2,4,9H,1,3,5-8H2,(H,13,16)

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Potential Energy
Epot(MMFF94)=12.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.78346  SlogP: 1.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470429  Sterimol/B1: 3.34673  Sterimol/B2: 3.57592  Sterimol/B3: 4.03458
  Sterimol/B4: 4.58324  Sterimol/L: 16.1853 
 
 Surface and Volume Properties
  Accessible surface: 486.931  Positive charged surface: 320.732  Negative charged surface: 166.199  Volume: 228.625
  Hydrophobic surface: 387.158  Hydrophilic surface: 99.773
 
 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: no related molecules available.