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NCID-ZINC01670079

MMsINC code: MMs02306178

Type: Neutral
Formula: C15H20O3
SMILES:   O(C(=O)CCCCc1ccc(cc1)C(=O)C)CC
InChI:   InChI=1/C15H20O3/c1-3-18-15(17)7-5-4-6-13-8-10-14(11-9-13)12(2)16/h8-11H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -3.37992  SlogP: 3.16507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399501  Sterimol/B1: 2.49133  Sterimol/B2: 2.81498  Sterimol/B3: 4.40884
  Sterimol/B4: 4.67254  Sterimol/L: 19.3877 
 
 Surface and Volume Properties
  Accessible surface: 537.623  Positive charged surface: 351.62  Negative charged surface: 186.003  Volume: 260.25
  Hydrophobic surface: 433.379  Hydrophilic surface: 104.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.