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ASINEX-ZINC00174787

 MMsINC code: MMs00084442
Type: Ionized
Formula: C19H22NO3+
SMILES:   O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)c(OC)ccc4)C
InChI:   InChI=1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -3.76487  SlogP: 1.83984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981573  Sterimol/B1: 2.09429  Sterimol/B2: 3.17337  Sterimol/B3: 3.7851
  Sterimol/B4: 10.9056  Sterimol/L: 12.665 
 
 Surface and Volume Properties
  Accessible surface: 539.874  Positive charged surface: 428.217  Negative charged surface: 103.746  Volume: 312.5
  Hydrophobic surface: 473.954  Hydrophilic surface: 65.92
 
 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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Parent related molecule:


MMs00084441
ASINEX-ZINC00174787