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CHEMBRIDGE-ZINC04867320

 MMsINC code: MMs00805734
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1ccccc1C
InChI:   InChI=1/C17H27NO2/c1-13-7-4-5-10-17(13)20-12-16(19)11-18-14(2)8-6-9-15(18)3/h4-5,7,10,14-16,19H,6,8-9,11-12H2,1-3H3/p+1/t14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.67526  SlogP: 1.58052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129073  Sterimol/B1: 2.11583  Sterimol/B2: 3.57948  Sterimol/B3: 5.63383
  Sterimol/B4: 6.21189  Sterimol/L: 16.3159 
 
 Surface and Volume Properties
  Accessible surface: 553.931  Positive charged surface: 400.512  Negative charged surface: 153.418  Volume: 305.625
  Hydrophobic surface: 485.994  Hydrophilic surface: 67.937
 
 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:


MMs00805733
CHEMBRIDGE-ZINC04867320