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PUBCHEM-ZINC06522748

 MMsINC code: MMs03781023
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(C(=O)C1C2[NH+](C(CC1c1ccc(cc1)C)CC2)C)C
InChI:   InChI=1/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/p+1/t13-,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -2.70953  SlogP: 1.31722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172853  Sterimol/B1: 3.33632  Sterimol/B2: 4.25959  Sterimol/B3: 5.06793
  Sterimol/B4: 6.29998  Sterimol/L: 13.5688 
 
 Surface and Volume Properties
  Accessible surface: 513.346  Positive charged surface: 397.453  Negative charged surface: 115.893  Volume: 288.375
  Hydrophobic surface: 463.283  Hydrophilic surface: 50.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03781022
PUBCHEM-ZINC06522748