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KEYORGANICS-ZINC02043216

 MMsINC code: MMs02109886
Type: Ionized
Formula: C6H10NO2-
SMILES:   O=C([O-])C(N)(C)C1CC1
InChI:   InChI=1/C6H11NO2/c1-6(7,5(8)9)4-2-3-4/h4H,2-3,7H2,1H3,(H,8,9)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.151 g/mol  logS: -0.49411  SlogP: -1.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371153  Sterimol/B1: 2.19988  Sterimol/B2: 3.31382  Sterimol/B3: 4.05753
  Sterimol/B4: 4.89696  Sterimol/L: 8.14168 
 
 Surface and Volume Properties
  Accessible surface: 301.159  Positive charged surface: 174.28  Negative charged surface: 126.878  Volume: 130
  Hydrophobic surface: 132.904  Hydrophilic surface: 168.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02109885
KEYORGANICS-ZINC02043216