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CHEMBRIDGE-ZINC04990198

 MMsINC code: MMs00822536
Type: Neutral
Formula: C21H24ClNO3
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H24ClNO3/c1-2-25-21(24)17-6-4-12-23(15-17)14-16-5-3-7-20(13-16)26-19-10-8-18(22)9-11-19/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.88 g/mol  logS: -4.81757  SlogP: 5.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616622  Sterimol/B1: 2.50831  Sterimol/B2: 3.74638  Sterimol/B3: 4.36023
  Sterimol/B4: 6.26236  Sterimol/L: 22.0061 
 
 Surface and Volume Properties
  Accessible surface: 671.929  Positive charged surface: 417.932  Negative charged surface: 253.997  Volume: 361.375
  Hydrophobic surface: 610.316  Hydrophilic surface: 61.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00822537
CHEMBRIDGE-ZINC04990198