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NCID-ZINC05855447

 MMsINC code: MMs02508648
Type: Neutral
Formula: C21H27NO8
SMILES:   O1C(OCC1C(OC(=O)C)C1OC(=O)N(C(=O)C)C1COCc1ccccc1)(C)C
InChI:   InChI=1/C21H27NO8/c1-13(23)22-16(11-26-10-15-8-6-5-7-9-15)18(29-20(22)25)19(28-14(2)24)17-12-27-21(3,4)30-17/h5-9,16-19H,10-12H2,1-4H3/t16-,17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=93.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.446 g/mol  logS: -3.74802  SlogP: 2.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125246  Sterimol/B1: 2.29553  Sterimol/B2: 3.05661  Sterimol/B3: 5.81302
  Sterimol/B4: 7.8602  Sterimol/L: 18.4977 
 
 Surface and Volume Properties
  Accessible surface: 686.664  Positive charged surface: 451.062  Negative charged surface: 235.601  Volume: 392.125
  Hydrophobic surface: 547.043  Hydrophilic surface: 139.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.