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NCID-ZINC05086350

MMsINC code: MMs02439358

Type: Neutral
Formula: C27H35NO8
SMILES:   O1C2CC(OC(=O)C)\C=C\C(=C/CC(O)\C=C\C(=C\C(NC(=O)C(=O)C)C(C)(
C(=O)C2C)C1=O)\C)\C
InChI:   InChI=1/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13-/t17-,20-,21+,22-,23-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=241.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.576 g/mol  logS: -4.16172  SlogP: 2.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25924  Sterimol/B1: 3.12758  Sterimol/B2: 3.75785  Sterimol/B3: 5.8935
  Sterimol/B4: 10.4136  Sterimol/L: 16.092 
 
 Surface and Volume Properties
  Accessible surface: 709.383  Positive charged surface: 432.415  Negative charged surface: 276.969  Volume: 469.625
  Hydrophobic surface: 483.147  Hydrophilic surface: 226.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.