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NCID-ZINC04824918

 MMsINC code: MMs02410428
Type: Neutral
Formula: C27H29N3O8
SMILES:   O=C1N(CC(=O)CNc2ccc(cc2)C(=O)NC(CCC(OCC)=O)C(OCC)=O)C(=O)c2c
1cccc2
InChI:   InChI=1/C27H29N3O8/c1-3-37-23(32)14-13-22(27(36)38-4-2)29-24(33)17-9-11-18(12-10-17)28-15-19(31)16-30-25(34)20-7-5-6-8-21(20)26(30)35/h5-12,22,28H,3-4,13-16H2,1-2H3,(H,29,33)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.542 g/mol  logS: -5.55746  SlogP: 1.9686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280757  Sterimol/B1: 2.27707  Sterimol/B2: 3.97239  Sterimol/B3: 4.20978
  Sterimol/B4: 12.8541  Sterimol/L: 24.6208 
 
 Surface and Volume Properties
  Accessible surface: 903.524  Positive charged surface: 565.044  Negative charged surface: 338.479  Volume: 484.125
  Hydrophobic surface: 624.281  Hydrophilic surface: 279.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.