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OTAVA-ZINC05031267

 MMsINC code: MMs02588017
Type: Neutral
Formula: C11H18N2O3
SMILES:   OC(=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)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -2.39844  SlogP: 1.50564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168653  Sterimol/B1: 2.06716  Sterimol/B2: 3.91383  Sterimol/B3: 4.20245
  Sterimol/B4: 6.30665  Sterimol/L: 12.7765 
 
 Surface and Volume Properties
  Accessible surface: 448.618  Positive charged surface: 271.227  Negative charged surface: 177.391  Volume: 225.25
  Hydrophobic surface: 268.317  Hydrophilic surface: 180.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02588018
OTAVA-ZINC05031267