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OTAVA-ZINC05031270

 MMsINC code: MMs02588020
Type: Ionized
Formula: C11H17N2O3-
SMILES:   O=C([O-])C(n1c[n+]([O-])c(C)c1C)CC(C)C
InChI:   InChI=1/C11H18N2O3/c1-7(2)5-10(11(14)15)12-6-13(16)9(4)8(12)3/h6-7,10H,5H2,1-4H3,(H,14,15)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -2.65889  SlogP: 0.17094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314646  Sterimol/B1: 2.37945  Sterimol/B2: 3.24912  Sterimol/B3: 5.98937
  Sterimol/B4: 6.28996  Sterimol/L: 11.9354 
 
 Surface and Volume Properties
  Accessible surface: 436.992  Positive charged surface: 238.605  Negative charged surface: 198.387  Volume: 222.875
  Hydrophobic surface: 265.415  Hydrophilic surface: 171.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02588019
OTAVA-ZINC05031270