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NCID-ZINC05540021

 MMsINC code: MMs02471438
Type: Neutral
Formula: C19H30O3
SMILES:   O(C(CCC(CCCC)CC)C)C(=O)C(O)c1ccccc1
InChI:   InChI=1/C19H30O3/c1-4-6-10-16(5-2)14-13-15(3)22-19(21)18(20)17-11-8-7-9-12-17/h7-9,11-12,15-16,18,20H,4-6,10,13-14H2,1-3H3/t15-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -6.0268  SlogP: 4.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118416  Sterimol/B1: 2.24941  Sterimol/B2: 3.28098  Sterimol/B3: 5.61617
  Sterimol/B4: 8.43487  Sterimol/L: 16.9719 
 
 Surface and Volume Properties
  Accessible surface: 627.951  Positive charged surface: 428.226  Negative charged surface: 199.725  Volume: 334.875
  Hydrophobic surface: 497.351  Hydrophilic surface: 130.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.