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AURORAFEINCHEMIE-ZINC03956848

 MMsINC code: MMs00458586
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C([O-])C1(NC(=O)NCCCC)CC1
InChI:   InChI=1/C9H16N2O3/c1-2-3-6-10-8(14)11-9(4-5-9)7(12)13/h2-6H2,1H3,(H,12,13)(H2,10,11,14)/p-1

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Potential Energy
Epot(MMFF94)=4.31016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.4572  SlogP: -0.6318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569691  Sterimol/B1: 3.34751  Sterimol/B2: 3.8192  Sterimol/B3: 3.93423
  Sterimol/B4: 4.00576  Sterimol/L: 14.3157 
 
 Surface and Volume Properties
  Accessible surface: 441.323  Positive charged surface: 282.232  Negative charged surface: 159.09  Volume: 196.25
  Hydrophobic surface: 237.346  Hydrophilic surface: 203.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00458585
AURORAFEINCHEMIE-ZINC03956848