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NCID-ZINC05049490

 MMsINC code: MMs02433253
Type: Neutral
Formula: C28H34N4O8
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCC(OCCCC)=O)C)C(C(=O)NCC(OCCCC)=O)=
C(N)C(=O)C=2C
InChI:   InChI=1/C28H34N4O8/c1-5-7-11-38-18(33)13-30-27(36)17-10-9-15(3)25-22(17)32-23-20(21(29)24(35)16(4)26(23)40-25)28(37)31-14-19(34)39-12-8-6-2/h9-10H,5-8,11-14,29H2,1-4H3,(H,30,36)(H,31,37)

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Potential Energy
Epot(MMFF94)=133.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.6 g/mol  logS: -7.08469  SlogP: 2.06202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050005  Sterimol/B1: 3.82298  Sterimol/B2: 4.34874  Sterimol/B3: 4.70088
  Sterimol/B4: 13.3788  Sterimol/L: 21.8153 
 
 Surface and Volume Properties
  Accessible surface: 940.02  Positive charged surface: 663.837  Negative charged surface: 276.184  Volume: 517.375
  Hydrophobic surface: 649.943  Hydrophilic surface: 290.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.