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NCID-ZINC05724066

 MMsINC code: MMs02490850
Type: Tautomer
Formula: C30H25NO7
SMILES:   Oc1cc2c(cc1)cccc2NC(=O)/C(/O)=C\1/C(=O)C(CC2C(=O)c3c(cccc3)C
2=O)C(=O)CC/1(C)C
InChI:   InChI=1/C30H25NO7/c1-30(2)14-23(33)20(13-21-25(34)17-7-3-4-8-18(17)26(21)35)27(36)24(30)28(37)29(38)31-22-9-5-6-15-10-11-16(32)12-19(15)22/h3-12,20-21,32,37H,13-14H2,1-2H3,(H,31,38)/b28-24-/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=166.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.53 g/mol  logS: -7.16594  SlogP: 4.5658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188788  Sterimol/B1: 3.98876  Sterimol/B2: 4.74119  Sterimol/B3: 5.52632
  Sterimol/B4: 8.71105  Sterimol/L: 15.7484 
 
 Surface and Volume Properties
  Accessible surface: 720.488  Positive charged surface: 398.225  Negative charged surface: 312.569  Volume: 460.25
  Hydrophobic surface: 502.151  Hydrophilic surface: 218.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02490847
NCID-ZINC05724066