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OTAVA-ZINC01992900

 MMsINC code: MMs02579083
Type: Neutral
Formula: C22H22ClNO3
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N\CC2OCCC2)/C=1
InChI:   InChI=1/C22H22ClNO3/c1-2-25-17-9-10-21-19(12-17)20(24-14-18-4-3-11-26-18)13-22(27-21)15-5-7-16(23)8-6-15/h5-10,12-13,18H,2-4,11,14H2,1H3/b24-20+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.875 g/mol  logS: -6.45016  SlogP: 5.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272225  Sterimol/B1: 3.23991  Sterimol/B2: 3.39507  Sterimol/B3: 6.64548
  Sterimol/B4: 8.69202  Sterimol/L: 17.3234 
 
 Surface and Volume Properties
  Accessible surface: 682.322  Positive charged surface: 430.143  Negative charged surface: 252.179  Volume: 366.5
  Hydrophobic surface: 630.962  Hydrophilic surface: 51.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02579084
OTAVA-ZINC01992900