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KEYORGANICS-ZINC03883407

 MMsINC code: MMs02114045
Type: Neutral
Formula: C22H22ClNO3
SMILES:   Clc1ccc(cc1)C1N(C2CCCCC2)C(=O)c2c(cccc2)C1C(O)=O
InChI:   InChI=1/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=87.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.875 g/mol  logS: -5.45262  SlogP: 5.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298347  Sterimol/B1: 2.93014  Sterimol/B2: 3.54744  Sterimol/B3: 5.34889
  Sterimol/B4: 9.4423  Sterimol/L: 13.7825 
 
 Surface and Volume Properties
  Accessible surface: 587.961  Positive charged surface: 344.435  Negative charged surface: 243.527  Volume: 355
  Hydrophobic surface: 503.721  Hydrophilic surface: 84.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02114046
KEYORGANICS-ZINC03883407