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PUBCHEM-ZINC05309569

 MMsINC code: MMs03236691
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(CCCC)C(O)=O)c1ccccc1
InChI:   InChI=1/C15H23NO4/c1-2-3-9-14(15(18)19)16-10-12(17)11-20-13-7-5-4-6-8-13/h4-8,12,14,16-17H,2-3,9-11H2,1H3,(H,18,19)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.55492  SlogP: 1.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464967  Sterimol/B1: 2.09517  Sterimol/B2: 3.18289  Sterimol/B3: 3.96407
  Sterimol/B4: 8.57491  Sterimol/L: 17.5519 
 
 Surface and Volume Properties
  Accessible surface: 574.496  Positive charged surface: 386.082  Negative charged surface: 188.413  Volume: 285.125
  Hydrophobic surface: 410.489  Hydrophilic surface: 164.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.