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NCID-ZINC05846987

 MMsINC code: MMs02506936
Type: Neutral
Formula: C26H29NO5
SMILES:   O(C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C1C2C(C(C1)CCC2=O)(C)C
InChI:   InChI=1/C26H29NO5/c1-26(2)18-13-14-19(28)21(26)20(15-18)32-25(31)23(29)22(16-9-5-3-6-10-16)27-24(30)17-11-7-4-8-12-17/h3-12,18,20-23,29H,13-15H2,1-2H3,(H,27,30)/t18-,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.52 g/mol  logS: -5.48405  SlogP: 3.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105007  Sterimol/B1: 3.71299  Sterimol/B2: 4.69005  Sterimol/B3: 5.83442
  Sterimol/B4: 5.98561  Sterimol/L: 18.1266 
 
 Surface and Volume Properties
  Accessible surface: 694.304  Positive charged surface: 404.029  Negative charged surface: 290.275  Volume: 420.125
  Hydrophobic surface: 549.578  Hydrophilic surface: 144.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.