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NCID-ZINC05542002

 MMsINC code: MMs02472341
Type: Neutral
Formula: C27H34N2O5
SMILES:   O1C(COC12CCCCC2)(CC1CC2(N(CCc3c2[nH]c2c3cccc2)C1=O)C(OC)=O)C
C
InChI:   InChI=1/C27H34N2O5/c1-3-25(17-33-26(34-25)12-7-4-8-13-26)15-18-16-27(24(31)32-2)22-20(11-14-29(27)23(18)30)19-9-5-6-10-21(19)28-22/h5-6,9-10,18,28H,3-4,7-8,11-17H2,1-2H3/t18-,25+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.578 g/mol  logS: -5.25894  SlogP: 4.49837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13885  Sterimol/B1: 2.53006  Sterimol/B2: 2.71951  Sterimol/B3: 7.07718
  Sterimol/B4: 8.82977  Sterimol/L: 18.1366 
 
 Surface and Volume Properties
  Accessible surface: 732.787  Positive charged surface: 540.159  Negative charged surface: 187.017  Volume: 450
  Hydrophobic surface: 657.974  Hydrophilic surface: 74.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.