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ACROSORGANICS-ZINC02243704

 MMsINC code: MMs00013314
Type: Neutral
Formula: C26H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C\C=C\c1ccccc1)C(O)=O
InChI:   InChI=1/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/b11-8+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -6.55757  SlogP: 5.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776082  Sterimol/B1: 2.57852  Sterimol/B2: 3.25315  Sterimol/B3: 5.15038
  Sterimol/B4: 9.6577  Sterimol/L: 18.7538 
 
 Surface and Volume Properties
  Accessible surface: 742.101  Positive charged surface: 400.803  Negative charged surface: 331.55  Volume: 404.375
  Hydrophobic surface: 603.943  Hydrophilic surface: 138.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00013315
ACROSORGANICS-ZINC02243704