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PUBCHEM-ZINC03650382

 MMsINC code: MMs03033817
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC2C(N1)CCC2CCCCC(O)=O
InChI:   InChI=1/C11H18N2O3/c14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=3.09414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.1784  SlogP: 1.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611642  Sterimol/B1: 2.57824  Sterimol/B2: 3.01082  Sterimol/B3: 3.15595
  Sterimol/B4: 5.36804  Sterimol/L: 15.1224 
 
 Surface and Volume Properties
  Accessible surface: 453.198  Positive charged surface: 334.445  Negative charged surface: 118.753  Volume: 217.25
  Hydrophobic surface: 241.859  Hydrophilic surface: 211.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03033818
PUBCHEM-ZINC03650382