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CHEMDIV-ZINC02295202

 MMsINC code: MMs00873259
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-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7925 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: 0.154423  Sterimol/B1: 2.83846  Sterimol/B2: 4.12364  Sterimol/B3: 4.21789
  Sterimol/B4: 5.00773  Sterimol/L: 12.0666 
 
 Surface and Volume Properties
  Accessible surface: 446.395  Positive charged surface: 353.362  Negative charged surface: 93.0339  Volume: 237.25
  Hydrophobic surface: 346.626  Hydrophilic surface: 99.769
 
 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:


MMs00873258
CHEMDIV-ZINC02295202