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PUBCHEM-ZINC01853510

 MMsINC code: MMs02827088
Type: Ionized
Formula: C16H18NO4+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]CC(O)c2c1ccc(O)c2
InChI:   InChI=1/C16H17NO4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16/h2-7,14,16-20H,8H2,1H3/p+1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.323 g/mol  logS: -2.11523  SlogP: 0.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15655  Sterimol/B1: 2.16445  Sterimol/B2: 4.65534  Sterimol/B3: 5.55943
  Sterimol/B4: 6.43744  Sterimol/L: 13.6053 
 
 Surface and Volume Properties
  Accessible surface: 510.749  Positive charged surface: 371.181  Negative charged surface: 139.567  Volume: 271.75
  Hydrophobic surface: 339.239  Hydrophilic surface: 171.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02827087
PUBCHEM-ZINC01853510