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AURORAFEINCHEMIE-ZINC00489006

 MMsINC code: MMs00447043
Type: Neutral
Formula: C17H19NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C17H19NO6/c1-3-4-11-7-16(20)24-14-8-12(5-6-13(11)14)23-9-15(19)18-10(2)17(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -4.67784  SlogP: 1.7572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234111  Sterimol/B1: 2.10437  Sterimol/B2: 2.58964  Sterimol/B3: 3.46789
  Sterimol/B4: 8.55229  Sterimol/L: 17.8893 
 
 Surface and Volume Properties
  Accessible surface: 600.885  Positive charged surface: 366.389  Negative charged surface: 234.496  Volume: 307.125
  Hydrophobic surface: 344.622  Hydrophilic surface: 256.263
 
 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


MMs00447044
AURORAFEINCHEMIE-ZINC00489006