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CHEMBRIDGE-ZINC02819989

 MMsINC code: MMs00718627
Type: Neutral
Formula: C28H14N2O10
SMILES:   Oc1cc(N2C(=O)c3c4c(ccc5c4c(cc3)C(=O)N(c3cc(O)ccc3C(O)=O)C5=O
)C2=O)c(cc1)C(O)=O
InChI:   InChI=1/C28H14N2O10/c31-11-1-3-13(27(37)38)19(9-11)29-23(33)15-5-7-17-22-18(8-6-16(21(15)22)24(29)34)26(36)30(25(17)35)20-10-12(32)2-4-14(20)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40)

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Potential Energy
Epot(MMFF94)=170.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.424 g/mol  logS: -7.22508  SlogP: 3.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073615  Sterimol/B1: 4.14024  Sterimol/B2: 4.81197  Sterimol/B3: 4.81907
  Sterimol/B4: 5.73747  Sterimol/L: 20.5358 
 
 Surface and Volume Properties
  Accessible surface: 735.353  Positive charged surface: 384.249  Negative charged surface: 340.04  Volume: 434.5
  Hydrophobic surface: 378.509  Hydrophilic surface: 356.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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


MMs00718628
CHEMBRIDGE-ZINC02819989