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NCID-ZINC06017842

 MMsINC code: MMs02517234
Type: Ionized
Formula: C15H18NO3+
SMILES:   O1C2C3C([NH2+]Cc4c3c1c(OC)cc4)C=CC2OC
InChI:   InChI=1/C15H17NO3/c1-17-10-5-3-8-7-16-9-4-6-11(18-2)15-13(9)12(8)14(10)19-15/h3-6,9,11,13,15-16H,7H2,1-2H3/p+1/t9-,11+,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -2.20632  SlogP: 0.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170851  Sterimol/B1: 3.48194  Sterimol/B2: 3.50272  Sterimol/B3: 4.2348
  Sterimol/B4: 6.03542  Sterimol/L: 12.1285 
 
 Surface and Volume Properties
  Accessible surface: 452.234  Positive charged surface: 379.325  Negative charged surface: 72.9091  Volume: 251.875
  Hydrophobic surface: 367.166  Hydrophilic surface: 85.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02517233
NCID-ZINC06017842