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NCID-ZINC06017813

 MMsINC code: MMs02517209
Type: Ionized
Formula: C15H20NO2+
SMILES:   O1c2c(C34C([NH+](C(C3)CCC4)C)C1)cccc2O
InChI:   InChI=1/C15H19NO2/c1-16-10-4-3-7-15(8-10)11-5-2-6-12(17)14(11)18-9-13(15)16/h2,5-6,10,13,17H,3-4,7-9H2,1H3/p+1/t10-,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.33 g/mol  logS: -1.98456  SlogP: 0.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237149  Sterimol/B1: 2.48245  Sterimol/B2: 2.48625  Sterimol/B3: 5.16481
  Sterimol/B4: 5.76962  Sterimol/L: 12.102 
 
 Surface and Volume Properties
  Accessible surface: 434.099  Positive charged surface: 336.209  Negative charged surface: 97.8901  Volume: 246.625
  Hydrophobic surface: 360.129  Hydrophilic surface: 73.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02517208
NCID-ZINC06017813