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ENAMINE-ZINC06652116

 MMsINC code: MMs01692693
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc(OC(C(=O)NC(C)c2cc3c(cc2)cccc3)C)cc1
InChI:   InChI=1/C21H20ClNO2/c1-14(17-8-7-16-5-3-4-6-18(16)13-17)23-21(24)15(2)25-20-11-9-19(22)10-12-20/h3-15H,1-2H3,(H,23,24)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -6.64232  SlogP: 5.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840823  Sterimol/B1: 2.11618  Sterimol/B2: 3.30594  Sterimol/B3: 4.64955
  Sterimol/B4: 7.76103  Sterimol/L: 19.2053 
 
 Surface and Volume Properties
  Accessible surface: 627.715  Positive charged surface: 310.228  Negative charged surface: 307.149  Volume: 341.875
  Hydrophobic surface: 551.001  Hydrophilic surface: 76.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.