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CHEMBLOCK-ZINC00089399

 MMsINC code: MMs00495987
Type: Ionized
Formula: C17H19ClNO3+
SMILES:   Clc1cc(C2[NH2+]CCc3c2cc(OC)c(OC)c3)c(O)cc1
InChI:   InChI=1/C17H18ClNO3/c1-21-15-7-10-5-6-19-17(12(10)9-16(15)22-2)13-8-11(18)3-4-14(13)20/h3-4,7-9,17,19-20H,5-6H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.796 g/mol  logS: -3.52586  SlogP: 2.36717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14907  Sterimol/B1: 4.14685  Sterimol/B2: 4.85601  Sterimol/B3: 5.86336
  Sterimol/B4: 5.97583  Sterimol/L: 14.5646 
 
 Surface and Volume Properties
  Accessible surface: 554.525  Positive charged surface: 393.537  Negative charged surface: 160.988  Volume: 300.625
  Hydrophobic surface: 469.415  Hydrophilic surface: 85.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00495986
CHEMBLOCK-ZINC00089399