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PUBCHEM-ZINC06017803

 MMsINC code: MMs03493677
Type: Ionized
Formula: C16H20NO3+
SMILES:   O(C)c1cc2c(cc1O)C13C([NH+](CC1)C2)CC(O)C=C3
InChI:   InChI=1/C16H19NO3/c1-20-14-6-10-9-17-5-4-16(12(10)8-13(14)19)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -1.85786  SlogP: 0.3966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156128  Sterimol/B1: 3.38899  Sterimol/B2: 3.98686  Sterimol/B3: 4.85161
  Sterimol/B4: 4.92035  Sterimol/L: 14.093 
 
 Surface and Volume Properties
  Accessible surface: 478.84  Positive charged surface: 379.604  Negative charged surface: 99.236  Volume: 267.375
  Hydrophobic surface: 338.153  Hydrophilic surface: 140.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03493676
PUBCHEM-ZINC06017803