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IFLAB-ZINC04071655

 MMsINC code: MMs02012566
Type: Neutral
Formula: C16H23NO5
SMILES:   O(CCC(C)C)c1cc(OCC(=O)NC(C(O)=O)C)ccc1
InChI:   InChI=1/C16H23NO5/c1-11(2)7-8-21-13-5-4-6-14(9-13)22-10-15(18)17-12(3)16(19)20/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -3.54068  SlogP: 2.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195467  Sterimol/B1: 2.48128  Sterimol/B2: 3.79423  Sterimol/B3: 4.05334
  Sterimol/B4: 4.37128  Sterimol/L: 21.1968 
 
 Surface and Volume Properties
  Accessible surface: 611.326  Positive charged surface: 402.096  Negative charged surface: 209.23  Volume: 303.125
  Hydrophobic surface: 399.165  Hydrophilic surface: 212.161
 
 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


MMs02012567
IFLAB-ZINC04071655