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NCID-ZINC01716029

 MMsINC code: MMs02341727
Type: Neutral
Formula: C12H18O3
SMILES:   O(C)c1cc(ccc1OC)C(O)CCC
InChI:   InChI=1/C12H18O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8,10,13H,4-5H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.30086  SlogP: 2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829801  Sterimol/B1: 2.28659  Sterimol/B2: 3.65706  Sterimol/B3: 4.88177
  Sterimol/B4: 5.87059  Sterimol/L: 14.2556 
 
 Surface and Volume Properties
  Accessible surface: 455.497  Positive charged surface: 351.989  Negative charged surface: 103.508  Volume: 220.375
  Hydrophobic surface: 378.803  Hydrophilic surface: 76.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.