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CHEMSTAR-ZINC04182211

 MMsINC code: MMs01111017
Type: Neutral
Formula: C29H23NO5
SMILES:   O1C2(C3C(C1c1ccc(cc1)C)C(=O)N(c1cccc(C)c1C)C3=O)C(=O)c1c(ccc
c1)C2=O
InChI:   InChI=1/C29H23NO5/c1-15-11-13-18(14-12-15)24-22-23(28(34)30(27(22)33)21-10-6-7-16(2)17(21)3)29(35-24)25(31)19-8-4-5-9-20(19)26(29)32/h4-14,22-24H,1-3H3/t22-,23+,24-/m1/s1

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Potential Energy
Epot(MMFF94)=156.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.505 g/mol  logS: -7.25078  SlogP: 4.40246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133116  Sterimol/B1: 2.40797  Sterimol/B2: 3.78314  Sterimol/B3: 5.20219
  Sterimol/B4: 12.6068  Sterimol/L: 16.2951 
 
 Surface and Volume Properties
  Accessible surface: 700.584  Positive charged surface: 376.877  Negative charged surface: 323.707  Volume: 432.125
  Hydrophobic surface: 598.463  Hydrophilic surface: 102.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.