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PUBCHEM-ZINC06031457

 MMsINC code: MMs03504019
Type: Neutral
Formula: C21H29NO8
SMILES:   O1C2(CC(C)C(OC(=O)C)(C)C(OCC3=CCN(CCC(OC2=O)C3=O)C)=O)C1C
InChI:   InChI=1/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=164.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.462 g/mol  logS: -3.61772  SlogP: 0.7915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244646  Sterimol/B1: 2.26696  Sterimol/B2: 5.12794  Sterimol/B3: 6.5919
  Sterimol/B4: 6.62209  Sterimol/L: 14.2368 
 
 Surface and Volume Properties
  Accessible surface: 586.499  Positive charged surface: 410.682  Negative charged surface: 175.817  Volume: 385.5
  Hydrophobic surface: 458.469  Hydrophilic surface: 128.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03504020
PUBCHEM-ZINC06031457