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NCID-ZINC05085284

 MMsINC code: MMs02438711
Type: Neutral
Formula: C23H34O5
SMILES:   O=C1C=CC(\C=C/C(OC(=O)C)CCCCC)C1C\C=C/CCCC(OC)=O
InChI:   InChI=1/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14-/t19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.78737  SlogP: 4.7155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148114  Sterimol/B1: 2.33108  Sterimol/B2: 3.75681  Sterimol/B3: 6.13619
  Sterimol/B4: 8.75766  Sterimol/L: 16.3605 
 
 Surface and Volume Properties
  Accessible surface: 690.872  Positive charged surface: 479.499  Negative charged surface: 211.373  Volume: 412.75
  Hydrophobic surface: 518.734  Hydrophilic surface: 172.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.