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AURORAFEINCHEMIE-ZINC00488953

 MMsINC code: MMs00447039
Type: Neutral
Formula: C16H17NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C16H17NO6/c1-3-10-6-15(19)23-13-7-11(4-5-12(10)13)22-8-14(18)17-9(2)16(20)21/h4-7,9H,3,8H2,1-2H3,(H,17,18)(H,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -4.16262  SlogP: 1.3671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245962  Sterimol/B1: 2.1777  Sterimol/B2: 2.47347  Sterimol/B3: 3.89104
  Sterimol/B4: 7.18577  Sterimol/L: 17.6049 
 
 Surface and Volume Properties
  Accessible surface: 561.689  Positive charged surface: 335.902  Negative charged surface: 225.787  Volume: 286.875
  Hydrophobic surface: 308.818  Hydrophilic surface: 252.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00447040
AURORAFEINCHEMIE-ZINC00488953