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CHEMBRIDGE-ZINC03001330

 MMsINC code: MMs00750028
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCC[NH2+]CCO)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C15H25NO2/c1-3-13(2)14-5-7-15(8-6-14)18-12-4-9-16-10-11-17/h5-8,13,16-17H,3-4,9-12H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -3.19662  SlogP: 1.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325328  Sterimol/B1: 2.37265  Sterimol/B2: 2.55525  Sterimol/B3: 4.83556
  Sterimol/B4: 4.88796  Sterimol/L: 19.124 
 
 Surface and Volume Properties
  Accessible surface: 565.994  Positive charged surface: 447.81  Negative charged surface: 118.184  Volume: 282.75
  Hydrophobic surface: 447.141  Hydrophilic surface: 118.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00750027
CHEMBRIDGE-ZINC03001330