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CHEMDIV-ZINC02295201

 MMsINC code: MMs00873257
Type: Ionized
Formula: C12H20NO3+
SMILES:   O1CC[NH+](CC1)CC#CCC(OC(=O)C)C
InChI:   InChI=1/C12H19NO3/c1-11(16-12(2)14)5-3-4-6-13-7-9-15-10-8-13/h11H,5-10H2,1-2H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=22.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.30842  SlogP: -0.753392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23436  Sterimol/B1: 3.15282  Sterimol/B2: 3.30536  Sterimol/B3: 5.18053
  Sterimol/B4: 5.49409  Sterimol/L: 12.0806 
 
 Surface and Volume Properties
  Accessible surface: 457.414  Positive charged surface: 362.338  Negative charged surface: 95.0765  Volume: 240.125
  Hydrophobic surface: 359.481  Hydrophilic surface: 97.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00873256
CHEMDIV-ZINC02295201