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IBS-ZINC05046830

 MMsINC code: MMs01917213
Type: Neutral
Formula: C17H21ClN2O3
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(CN2CCN(CC2)C)c1O
InChI:   InChI=1/C17H21ClN2O3/c1-3-11-8-15(21)23-17-12(11)9-14(18)16(22)13(17)10-20-6-4-19(2)5-7-20/h8-9,22H,3-7,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.819 g/mol  logS: -3.90714  SlogP: 2.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104757  Sterimol/B1: 3.52452  Sterimol/B2: 3.94752  Sterimol/B3: 5.46133
  Sterimol/B4: 6.09806  Sterimol/L: 16.1041 
 
 Surface and Volume Properties
  Accessible surface: 571.707  Positive charged surface: 399.588  Negative charged surface: 172.119  Volume: 313.25
  Hydrophobic surface: 448.166  Hydrophilic surface: 123.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01917214
IBS-ZINC05046830