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PUBCHEM-ZINC04102374

 MMsINC code: MMs03091841
Type: Ionized
Formula: C17H20NO3+
SMILES:   O(C)c1cc2c(cc1O)C[NH+](CC2c1ccc(O)cc1)C
InChI:   InChI=1/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.38475  SlogP: 1.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155801  Sterimol/B1: 2.30119  Sterimol/B2: 3.59988  Sterimol/B3: 4.09607
  Sterimol/B4: 9.17829  Sterimol/L: 12.9369 
 
 Surface and Volume Properties
  Accessible surface: 521.463  Positive charged surface: 396.614  Negative charged surface: 124.849  Volume: 285.5
  Hydrophobic surface: 386.226  Hydrophilic surface: 135.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03091840
PUBCHEM-ZINC04102374