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LOPAC-ZINC02017838

 MMsINC code: MMs02125591
Type: Tautomer
Formula: C17H18ClNO
SMILES:   Clc1cc2c(cc1O)C(CN(CC2)C)c1ccccc1
InChI:   InChI=1/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.79 g/mol  logS: -3.51647  SlogP: 3.66537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273155  Sterimol/B1: 2.42179  Sterimol/B2: 3.89248  Sterimol/B3: 4.08061
  Sterimol/B4: 8.21121  Sterimol/L: 12.9227 
 
 Surface and Volume Properties
  Accessible surface: 484.716  Positive charged surface: 305.556  Negative charged surface: 179.16  Volume: 275.875
  Hydrophobic surface: 439.423  Hydrophilic surface: 45.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02125590
LOPAC-ZINC02017838