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NCID-ZINC04791962

 MMsINC code: MMs02406326
Type: Neutral
Formula: C32H41N3O10
SMILES:   O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C(OCC)=O)c(C)c1C(OCC)=O)Cc1[nH
]c(C(OCC)=O)c(C)c1C(OCC)=O)CC
InChI:   InChI=1/C32H41N3O10/c1-9-41-28(36)23-16(6)19(14-21-24(29(37)42-10-2)17(7)26(34-21)31(39)44-12-4)33-20(23)15-22-25(30(38)43-11-3)18(8)27(35-22)32(40)45-13-5/h33-35H,9-15H2,1-8H3

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Potential Energy
Epot(MMFF94)=99.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 627.691 g/mol  logS: -5.26403  SlogP: 4.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124821  Sterimol/B1: 2.39437  Sterimol/B2: 2.69076  Sterimol/B3: 7.25431
  Sterimol/B4: 12.2943  Sterimol/L: 20.5372 
 
 Surface and Volume Properties
  Accessible surface: 973.17  Positive charged surface: 650.24  Negative charged surface: 322.93  Volume: 598.25
  Hydrophobic surface: 673.509  Hydrophilic surface: 299.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.