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IBS-ZINC02097533

 MMsINC code: MMs01783994
Type: Neutral
Formula: C18H27NO4
SMILES:   O(CCCCC(C)C)c1ccc(cc1)C(CC(=O)NC)C(O)=O
InChI:   InChI=1/C18H27NO4/c1-13(2)6-4-5-11-23-15-9-7-14(8-10-15)16(18(21)22)12-17(20)19-3/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -3.98504  SlogP: 3.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413249  Sterimol/B1: 2.51584  Sterimol/B2: 3.27383  Sterimol/B3: 4.42207
  Sterimol/B4: 6.25772  Sterimol/L: 20.7733 
 
 Surface and Volume Properties
  Accessible surface: 640.429  Positive charged surface: 482.073  Negative charged surface: 158.357  Volume: 328
  Hydrophobic surface: 473.537  Hydrophilic surface: 166.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01783995
IBS-ZINC02097533