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ASINEX-ZINC01060765

 MMsINC code: MMs00228317
Type: Neutral
Formula: C26H21NO4
SMILES:   O(C)c1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)cc1
InChI:   InChI=1/C26H21NO4/c1-31-16-12-10-15(11-13-16)27-24(29)22-21-17-6-2-4-8-19(17)26(14-28,23(22)25(27)30)20-9-5-3-7-18(20)21/h2-13,21-23,28H,14H2,1H3/t21-,22-,23-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=215.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -4.90515  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179379  Sterimol/B1: 3.70011  Sterimol/B2: 4.29065  Sterimol/B3: 5.21937
  Sterimol/B4: 6.55996  Sterimol/L: 17.5223 
 
 Surface and Volume Properties
  Accessible surface: 632.191  Positive charged surface: 386.059  Negative charged surface: 246.132  Volume: 381.375
  Hydrophobic surface: 534.013  Hydrophilic surface: 98.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.