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ENAMINE-ZINC03349400

 MMsINC code: MMs01388598
Type: Ionized
Formula: C19H25ClNO2+
SMILES:   Clc1ccc(cc1)COCC(O)C[NH2+]CC(C)c1ccccc1
InChI:   InChI=1/C19H24ClNO2/c1-15(17-5-3-2-4-6-17)11-21-12-19(22)14-23-13-16-7-9-18(20)10-8-16/h2-10,15,19,21-22H,11-14H2,1H3/p+1/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.867 g/mol  logS: -3.80652  SlogP: 2.851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515214  Sterimol/B1: 2.02751  Sterimol/B2: 3.12603  Sterimol/B3: 4.74896
  Sterimol/B4: 6.25225  Sterimol/L: 21.3787 
 
 Surface and Volume Properties
  Accessible surface: 649.274  Positive charged surface: 405.498  Negative charged surface: 243.776  Volume: 342.625
  Hydrophobic surface: 571.686  Hydrophilic surface: 77.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01388597
ENAMINE-ZINC03349400