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ANALYTICONDISCOVERY-ZINC04221543

MMsINC code: MMs00029931

Type: Neutral
Formula: C27H37N5O8
SMILES:   OC(=O)C1N(CCC1NC(=O)C1CC1)C(=O)CC(CC(=O)N1CC(NC(=O)c2n(ccc2)
C)CC1C(O)=O)(C)C
InChI:   InChI=1/C27H37N5O8/c1-27(2,12-20(33)31-10-8-17(22(31)26(39)40)29-23(35)15-6-7-15)13-21(34)32-14-16(11-19(32)25(37)38)28-24(36)18-5-4-9-30(18)3/h4-5,9,15-17,19,22H,6-8,10-14H2,1-3H3,(H,28,36)(H,29,35)(H,37,38)(H,39,40)/t16-,17-,19-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=122.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.62 g/mol  logS: -2.3247  SlogP: 0.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453091  Sterimol/B1: 3.36125  Sterimol/B2: 4.37843  Sterimol/B3: 5.44671
  Sterimol/B4: 9.37034  Sterimol/L: 23.9137 
 
 Surface and Volume Properties
  Accessible surface: 904.671  Positive charged surface: 611.024  Negative charged surface: 293.647  Volume: 519.5
  Hydrophobic surface: 557.321  Hydrophilic surface: 347.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00029932
ANALYTICONDISCOVERY-ZINC04221543