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ASINEX-ZINC04987968

MMsINC code: MMs00424052

Type: Neutral
Formula: C22H25NO4
SMILES:   O(C(C)C)c1ccc(cc1)CN1c2c(cccc2C)C(O)(CC(=O)C)C1=O
InChI:   InChI=1/C22H25NO4/c1-14(2)27-18-10-8-17(9-11-18)13-23-20-15(3)6-5-7-19(20)22(26,21(23)25)12-16(4)24/h5-11,14,26H,12-13H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.25464  SlogP: 4.07362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119243  Sterimol/B1: 2.45141  Sterimol/B2: 4.03363  Sterimol/B3: 4.03696
  Sterimol/B4: 10.1984  Sterimol/L: 15.727 
 
 Surface and Volume Properties
  Accessible surface: 630.167  Positive charged surface: 390.219  Negative charged surface: 239.948  Volume: 361.5
  Hydrophobic surface: 497.442  Hydrophilic surface: 132.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.