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NCID-ZINC01763118

 MMsINC code: MMs02368370
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C([O-])C1(NC(=O)CNC)CCCC1
InChI:   InChI=1/C9H16N2O3/c1-10-6-7(12)11-9(8(13)14)4-2-3-5-9/h10H,2-6H2,1H3,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -0.74226  SlogP: -1.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190459  Sterimol/B1: 3.04567  Sterimol/B2: 3.3027  Sterimol/B3: 3.85028
  Sterimol/B4: 5.22834  Sterimol/L: 10.6428 
 
 Surface and Volume Properties
  Accessible surface: 403.768  Positive charged surface: 283.954  Negative charged surface: 119.814  Volume: 192.875
  Hydrophobic surface: 279.505  Hydrophilic surface: 124.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02368369
NCID-ZINC01763118