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NCID-ZINC01754525

 MMsINC code: MMs02363928
Type: Neutral
Formula: C28H29NO6
SMILES:   O(C(=O)c1c(n(c(C(OC)=O)c1C(OC)=O)C1CCCCC1)-c1ccc(cc1)-c1cccc
c1)C
InChI:   InChI=1/C28H29NO6/c1-33-26(30)22-23(27(31)34-2)25(28(32)35-3)29(21-12-8-5-9-13-21)24(22)20-16-14-19(15-17-20)18-10-6-4-7-11-18/h4,6-7,10-11,14-17,21H,5,8-9,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.541 g/mol  logS: -7.31292  SlogP: 5.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707844  Sterimol/B1: 2.15791  Sterimol/B2: 3.18682  Sterimol/B3: 4.42362
  Sterimol/B4: 12.2114  Sterimol/L: 17.9728 
 
 Surface and Volume Properties
  Accessible surface: 749.846  Positive charged surface: 485.453  Negative charged surface: 254.871  Volume: 455.625
  Hydrophobic surface: 657.714  Hydrophilic surface: 92.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.