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OAKWOOD-ZINC04267200

 MMsINC code: MMs02550582
Type: Neutral
Formula: C14H18O4
SMILES:   O(C(C)C)c1cc(ccc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C14H18O4/c1-10(2)18-12-6-3-5-11(9-12)13(15)7-4-8-14(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.294 g/mol  logS: -2.35604  SlogP: 2.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259045  Sterimol/B1: 2.25234  Sterimol/B2: 3.93481  Sterimol/B3: 4.17347
  Sterimol/B4: 4.19325  Sterimol/L: 17.8164 
 
 Surface and Volume Properties
  Accessible surface: 509.654  Positive charged surface: 325.724  Negative charged surface: 183.93  Volume: 250
  Hydrophobic surface: 330.416  Hydrophilic surface: 179.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02550583
OAKWOOD-ZINC04267200