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CHEMSTAR-ZINC03154839

 MMsINC code: MMs01084602
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C27H21NO3/c1-15-11-13-17(14-12-15)28-25(30)23-22-18-7-3-5-9-20(18)27(16(2)29,24(23)26(28)31)21-10-6-4-8-19(21)22/h3-14,22-24H,1-2H3/t22-,23-,24-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=226.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.86994  SlogP: 4.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190348  Sterimol/B1: 3.76573  Sterimol/B2: 4.89925  Sterimol/B3: 5.15414
  Sterimol/B4: 6.45634  Sterimol/L: 16.4426 
 
 Surface and Volume Properties
  Accessible surface: 620.961  Positive charged surface: 331.734  Negative charged surface: 289.227  Volume: 382.75
  Hydrophobic surface: 546.425  Hydrophilic surface: 74.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.