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NCID-ZINC05431384

 MMsINC code: MMs02461013
Type: Neutral
Formula: C30H34N4O8
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)N1CCCC1C(OCC)=O)C)C(C(=O)N1CCCC1C(OC
C)=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C30H34N4O8/c1-5-40-29(38)18-9-7-13-33(18)27(36)17-12-11-15(3)25-22(17)32-23-20(21(31)24(35)16(4)26(23)42-25)28(37)34-14-8-10-19(34)30(39)41-6-2/h11-12,18-19H,5-10,13-14,31H2,1-4H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=175.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.622 g/mol  logS: -6.54349  SlogP: 2.25122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138594  Sterimol/B1: 2.17283  Sterimol/B2: 3.86392  Sterimol/B3: 6.07282
  Sterimol/B4: 15.8783  Sterimol/L: 17.8057 
 
 Surface and Volume Properties
  Accessible surface: 895.634  Positive charged surface: 640.707  Negative charged surface: 254.926  Volume: 529.5
  Hydrophobic surface: 701.651  Hydrophilic surface: 193.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.