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CHEMDIV-ZINC00192451

 MMsINC code: MMs00837546
Type: Neutral
Formula: C9H16N2O4
SMILES:   O=C1NCCCC1C(=O)NCC(O)CO
InChI:   InChI=1/C9H16N2O4/c12-5-6(13)4-11-9(15)7-2-1-3-10-8(7)14/h6-7,12-13H,1-5H2,(H,10,14)(H,11,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: 0.16054  SlogP: -2.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586945  Sterimol/B1: 3.09299  Sterimol/B2: 3.10557  Sterimol/B3: 3.28626
  Sterimol/B4: 4.46047  Sterimol/L: 14.3983 
 
 Surface and Volume Properties
  Accessible surface: 427.061  Positive charged surface: 329.909  Negative charged surface: 97.1513  Volume: 200.375
  Hydrophobic surface: 236.056  Hydrophilic surface: 191.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.