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CHEMBRIDGE-ZINC01926625

 MMsINC code: MMs00700164
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NCCN(CC=C(C)C)C1CC(O)=O
InChI:   InChI=1/C11H18N2O3/c1-8(2)3-5-13-6-4-12-11(16)9(13)7-10(14)15/h3,9H,4-7H2,1-2H3,(H,12,16)(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.0054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.84463  SlogP: 0.2277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20607  Sterimol/B1: 2.16378  Sterimol/B2: 4.72382  Sterimol/B3: 4.86504
  Sterimol/B4: 4.93303  Sterimol/L: 11.8704 
 
 Surface and Volume Properties
  Accessible surface: 435.307  Positive charged surface: 308.979  Negative charged surface: 126.328  Volume: 221.375
  Hydrophobic surface: 281.697  Hydrophilic surface: 153.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.