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OAKWOOD-ZINC04312762

 MMsINC code: MMs02553030
Type: Ionized
Formula: C18H26NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1ccc(cc1)CC(C)C
InChI:   InChI=1/C18H27NO4/c1-12(2)10-13-6-8-14(9-7-13)15(11-16(20)21)19-17(22)23-18(3,4)5/h6-9,12,15H,10-11H2,1-5H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -4.74725  SlogP: 2.68637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651089  Sterimol/B1: 2.91442  Sterimol/B2: 3.0372  Sterimol/B3: 4.35075
  Sterimol/B4: 7.46509  Sterimol/L: 17.7058 
 
 Surface and Volume Properties
  Accessible surface: 624.005  Positive charged surface: 403.324  Negative charged surface: 220.681  Volume: 331
  Hydrophobic surface: 417.554  Hydrophilic surface: 206.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02553029
OAKWOOD-ZINC04312762