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PUBCHEM-ZINC04654674

 MMsINC code: MMs03147237
Type: Neutral
Formula: C17H17NO4
SMILES:   Oc1c2c(CC3N(C2)CCc2cc(O)c(O)cc23)ccc1O
InChI:   InChI=1/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -1.94417  SlogP: 2.52634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369327  Sterimol/B1: 2.52338  Sterimol/B2: 2.69474  Sterimol/B3: 3.33106
  Sterimol/B4: 6.85561  Sterimol/L: 15.4917 
 
 Surface and Volume Properties
  Accessible surface: 507.381  Positive charged surface: 346.229  Negative charged surface: 161.152  Volume: 271
  Hydrophobic surface: 313.8  Hydrophilic surface: 193.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03147238
PUBCHEM-ZINC04654674