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NCID-ZINC04544478

MMsINC code: MMs02391049

Type: Neutral
Formula: C26H32N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.55 g/mol  logS: -5.92481  SlogP: 4.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271039  Sterimol/B1: 1.969  Sterimol/B2: 4.90949  Sterimol/B3: 4.91714
  Sterimol/B4: 9.97501  Sterimol/L: 22.2202 
 
 Surface and Volume Properties
  Accessible surface: 826.552  Positive charged surface: 525.599  Negative charged surface: 290.619  Volume: 454.625
  Hydrophobic surface: 593.175  Hydrophilic surface: 233.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules


MMs02391050
NCID-ZINC04544478