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PUBCHEM-ZINC03628983

 MMsINC code: MMs03026872
Type: Neutral
Formula: C16H17NO5
SMILES:   O1c2c(OC1)cc1n(C(=O)CCC)c(C)c(c1c2)CC(O)=O
InChI:   InChI=1/C16H17NO5/c1-3-4-15(18)17-9(2)10(6-16(19)20)11-5-13-14(7-12(11)17)22-8-21-13/h5,7H,3-4,6,8H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -2.97981  SlogP: 2.74579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100048  Sterimol/B1: 2.60262  Sterimol/B2: 4.65258  Sterimol/B3: 4.65909
  Sterimol/B4: 7.52927  Sterimol/L: 13.6217 
 
 Surface and Volume Properties
  Accessible surface: 536.985  Positive charged surface: 340.057  Negative charged surface: 192.544  Volume: 280.25
  Hydrophobic surface: 341.025  Hydrophilic surface: 195.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03026873
PUBCHEM-ZINC03628983