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NCID-ZINC04769606

 MMsINC code: MMs02402384
Type: Neutral
Formula: C27H27NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1ccccc1)CCc1c2c(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.514 g/mol  logS: -5.93893  SlogP: 3.87997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20711  Sterimol/B1: 2.45078  Sterimol/B2: 4.08749  Sterimol/B3: 5.64653
  Sterimol/B4: 11.9294  Sterimol/L: 17.1868 
 
 Surface and Volume Properties
  Accessible surface: 726.868  Positive charged surface: 533.384  Negative charged surface: 193.484  Volume: 437.375
  Hydrophobic surface: 638.057  Hydrophilic surface: 88.811
 
 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.