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CHEMDIV-ZINC00214795

MMsINC code: MMs00841465

Type: Neutral
Formula: C16H17NO5
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C16H17NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h1-2,5-8,12-13H,3-4,9H2,(H,17,20)(H,18,19)(H,21,22)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -1.54514  SlogP: 1.91917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619331  Sterimol/B1: 2.39285  Sterimol/B2: 4.63393  Sterimol/B3: 4.73131
  Sterimol/B4: 5.16135  Sterimol/L: 16.7607 
 
 Surface and Volume Properties
  Accessible surface: 532.286  Positive charged surface: 340.118  Negative charged surface: 192.168  Volume: 277.125
  Hydrophobic surface: 308.959  Hydrophilic surface: 223.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00841466
CHEMDIV-ZINC00214795