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PUBCHEM-ZINC01853512

 MMsINC code: MMs02827089
Type: Neutral
Formula: C16H17NO4
SMILES:   O(C)c1cc(ccc1O)C1NCC(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/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -2.13962  SlogP: 2.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204133  Sterimol/B1: 2.18509  Sterimol/B2: 4.29697  Sterimol/B3: 5.57429
  Sterimol/B4: 6.14377  Sterimol/L: 12.5816 
 
 Surface and Volume Properties
  Accessible surface: 509.206  Positive charged surface: 365.325  Negative charged surface: 143.882  Volume: 268.125
  Hydrophobic surface: 333.679  Hydrophilic surface: 175.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02827090
PUBCHEM-ZINC01853512