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NCID-ZINC05854609

 MMsINC code: MMs02508475
Type: Neutral
Formula: C27H27NO6
SMILES:   O(Cc1ccccc1)C1C(N(CC1OCc1ccccc1)C(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C27H27NO6/c29-26(30)24-25(33-18-21-12-6-2-7-13-21)23(32-17-20-10-4-1-5-11-20)16-28(24)27(31)34-19-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H,29,30)/t23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.514 g/mol  logS: -5.4676  SlogP: 5.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153402  Sterimol/B1: 2.097  Sterimol/B2: 4.12893  Sterimol/B3: 5.193
  Sterimol/B4: 11.3601  Sterimol/L: 17.3541 
 
 Surface and Volume Properties
  Accessible surface: 794.22  Positive charged surface: 473.681  Negative charged surface: 320.54  Volume: 444.5
  Hydrophobic surface: 684.566  Hydrophilic surface: 109.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02508476
NCID-ZINC05854609