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CHEMBLOCK-ZINC04623258

 MMsINC code: MMs00563602
Type: Neutral
Formula: C23H27NO5
SMILES:   O1CCCC1COC(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(OCC)cc1
InChI:   InChI=1/C23H27NO5/c1-3-27-17-8-6-15(7-9-17)16-11-19-21(20(25)12-16)14(2)22(24-19)23(26)29-13-18-5-4-10-28-18/h6-9,16,18,24H,3-5,10-13H2,1-2H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -3.82338  SlogP: 3.97029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345452  Sterimol/B1: 2.58406  Sterimol/B2: 2.96314  Sterimol/B3: 4.85671
  Sterimol/B4: 8.6187  Sterimol/L: 21.8257 
 
 Surface and Volume Properties
  Accessible surface: 714.79  Positive charged surface: 504.276  Negative charged surface: 210.513  Volume: 387.75
  Hydrophobic surface: 571.555  Hydrophilic surface: 143.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.