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NCID-ZINC05440560

 MMsINC code: MMs02463297
Type: Ionized
Formula: C16H18NO3+
SMILES:   O1C2C34C(C([NH2+]CC3)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10-,12+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.324 g/mol  logS: -1.49193  SlogP: -0.17033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256408  Sterimol/B1: 2.99802  Sterimol/B2: 4.41314  Sterimol/B3: 4.66211
  Sterimol/B4: 5.42643  Sterimol/L: 11.8163 
 
 Surface and Volume Properties
  Accessible surface: 438.373  Positive charged surface: 324.885  Negative charged surface: 113.489  Volume: 252.375
  Hydrophobic surface: 275.07  Hydrophilic surface: 163.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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MMs02463296
NCID-ZINC05440560