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ENAMINE-ZINC06082943

 MMsINC code: MMs01653249
Type: Tautomer
Formula: C23H30ClNO3
SMILES:   Clc1ccccc1COCC(O)CN(Cc1ccccc1O)C1CCCCC1
InChI:   InChI=1/C23H30ClNO3/c24-22-12-6-4-9-19(22)16-28-17-21(26)15-25(20-10-2-1-3-11-20)14-18-8-5-7-13-23(18)27/h4-9,12-13,20-21,26-27H,1-3,10-11,14-17H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.95 g/mol  logS: -4.80781  SlogP: 5.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116166  Sterimol/B1: 2.80428  Sterimol/B2: 3.54811  Sterimol/B3: 4.81415
  Sterimol/B4: 10.868  Sterimol/L: 16.3403 
 
 Surface and Volume Properties
  Accessible surface: 703.791  Positive charged surface: 437.776  Negative charged surface: 266.015  Volume: 399.25
  Hydrophobic surface: 632.812  Hydrophilic surface: 70.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01653248
ENAMINE-ZINC06082943