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PUBCHEM-ZINC03723099

 MMsINC code: MMs03057145
Type: Neutral
Formula: C16H17NO3
SMILES:   O(C)c1cc(ccc1)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C16H17NO3/c1-20-12-4-2-3-11(7-12)16-13-9-15(19)14(18)8-10(13)5-6-17-16/h2-4,7-9,16-19H,5-6H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -2.40363  SlogP: 2.43697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113002  Sterimol/B1: 2.96025  Sterimol/B2: 4.82409  Sterimol/B3: 4.82567
  Sterimol/B4: 5.69108  Sterimol/L: 13.6524 
 
 Surface and Volume Properties
  Accessible surface: 491.195  Positive charged surface: 344.95  Negative charged surface: 146.245  Volume: 260.375
  Hydrophobic surface: 368.391  Hydrophilic surface: 122.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03057146
PUBCHEM-ZINC03723099