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PEAKDALE-ZINC01743181

 MMsINC code: MMs02615512
Type: Ionized
Formula: C14H23N2O3+
SMILES:   o1cccc1C(=O)N(CCOC)C1CC[NH+](CC1)C
InChI:   InChI=1/C14H22N2O3/c1-15-7-5-12(6-8-15)16(9-11-18-2)14(17)13-4-3-10-19-13/h3-4,10,12H,5-9,11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -1.74511  SlogP: 0.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123833  Sterimol/B1: 2.90132  Sterimol/B2: 4.46963  Sterimol/B3: 5.04643
  Sterimol/B4: 5.54075  Sterimol/L: 14.066 
 
 Surface and Volume Properties
  Accessible surface: 510.824  Positive charged surface: 417.629  Negative charged surface: 93.1954  Volume: 274.75
  Hydrophobic surface: 443.883  Hydrophilic surface: 66.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02615511
PEAKDALE-ZINC01743181