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NCID-ZINC01623018

 MMsINC code: MMs02270533
Type: Neutral
Formula: C14H16O4
SMILES:   O(C)c1ccc(cc1)C(=O)C1CC(CC1)C(O)=O
InChI:   InChI=1/C14H16O4/c1-18-12-6-4-9(5-7-12)13(15)10-2-3-11(8-10)14(16)17/h4-7,10-11H,2-3,8H2,1H3,(H,16,17)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -2.00312  SlogP: 2.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510658  Sterimol/B1: 2.35674  Sterimol/B2: 3.36929  Sterimol/B3: 3.51812
  Sterimol/B4: 5.38591  Sterimol/L: 16.4869 
 
 Surface and Volume Properties
  Accessible surface: 474.476  Positive charged surface: 317.66  Negative charged surface: 156.816  Volume: 235.375
  Hydrophobic surface: 346.779  Hydrophilic surface: 127.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02270534
NCID-ZINC01623018