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NCID-ZINC01708526

 MMsINC code: MMs02336338
Type: Neutral
Formula: C14H18O5
SMILES:   O(C)c1cc(ccc1)C(C(CC(O)=O)C(OC)=O)C
InChI:   InChI=1/C14H18O5/c1-9(10-5-4-6-11(7-10)18-2)12(8-13(15)16)14(17)19-3/h4-7,9,12H,8H2,1-3H3,(H,15,16)/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.293 g/mol  logS: -2.02792  SlogP: 2.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109126  Sterimol/B1: 2.18923  Sterimol/B2: 3.50959  Sterimol/B3: 4.26688
  Sterimol/B4: 8.01559  Sterimol/L: 15.035 
 
 Surface and Volume Properties
  Accessible surface: 498.747  Positive charged surface: 361.977  Negative charged surface: 136.77  Volume: 256.125
  Hydrophobic surface: 363.762  Hydrophilic surface: 134.985
 
 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


MMs02336339
NCID-ZINC01708526