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ANALYTICONDISCOVERY-ZINC04222646

 MMsINC code: MMs00031132
Type: Neutral
Formula: C20H29NO5
SMILES:   O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C
InChI:   InChI=1/C20H29NO5/c1-12-9-18(26-11-19(22)23)14(3)17-10-15(5-6-16(12)17)13(2)20(24)21-7-8-25-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,21,24)(H,22,23)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.454 g/mol  logS: -3.90174  SlogP: 2.27038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330221  Sterimol/B1: 2.17854  Sterimol/B2: 3.50992  Sterimol/B3: 3.76372
  Sterimol/B4: 8.79815  Sterimol/L: 19.3103 
 
 Surface and Volume Properties
  Accessible surface: 666.753  Positive charged surface: 494.869  Negative charged surface: 171.884  Volume: 360
  Hydrophobic surface: 506.472  Hydrophilic surface: 160.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00031133
ANALYTICONDISCOVERY-ZINC04222646