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NCID-ZINC02021271

 MMsINC code: MMs02377507
Type: Neutral
Formula: C24H29NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)CCC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H29NO6/c1-6-7-21(27)25-17-10-8-14-12-20(29-3)23(30-4)24(31-5)22(14)15-9-11-19(28-2)18(26)13-16(15)17/h9,11-13,17H,6-8,10H2,1-5H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.497 g/mol  logS: -4.89538  SlogP: 3.36627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299975  Sterimol/B1: 2.39072  Sterimol/B2: 4.26536  Sterimol/B3: 6.16965
  Sterimol/B4: 11.71  Sterimol/L: 15.903 
 
 Surface and Volume Properties
  Accessible surface: 694.62  Positive charged surface: 550.337  Negative charged surface: 144.284  Volume: 412.375
  Hydrophobic surface: 573.078  Hydrophilic surface: 121.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.