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SIAL-ZINC04760797

 MMsINC code: MMs03924773
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C(NC(C(CC)C)C(=O)[O-])CNC
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(9(13)14)11-7(12)5-10-3/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.03231  SlogP: -1.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119076  Sterimol/B1: 2.51951  Sterimol/B2: 3.27771  Sterimol/B3: 3.45992
  Sterimol/B4: 7.1481  Sterimol/L: 12.8142 
 
 Surface and Volume Properties
  Accessible surface: 425.665  Positive charged surface: 294.674  Negative charged surface: 130.991  Volume: 203.75
  Hydrophobic surface: 252.919  Hydrophilic surface: 172.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03924772
SIAL-ZINC04760797