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IBS-ZINC05071575

 MMsINC code: MMs01921213
Type: Neutral
Formula: C18H22ClNO3
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)c(CN2CC(CCC2)C)c1O
InChI:   InChI=1/C18H22ClNO3/c1-10-5-4-6-20(8-10)9-14-16(21)15(19)7-13-11(2)12(3)18(22)23-17(13)14/h7,10,21H,4-6,8-9H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.831 g/mol  logS: -4.31806  SlogP: 4.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850202  Sterimol/B1: 3.05373  Sterimol/B2: 4.20006  Sterimol/B3: 4.76639
  Sterimol/B4: 6.46297  Sterimol/L: 14.8788 
 
 Surface and Volume Properties
  Accessible surface: 562.274  Positive charged surface: 354.188  Negative charged surface: 208.086  Volume: 316.5
  Hydrophobic surface: 455.283  Hydrophilic surface: 106.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01921214
IBS-ZINC05071575