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OAKWOOD-ZINC04312762

 MMsINC code: MMs02553029
Type: Neutral
Formula: C18H27NO4
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)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -4.4868  SlogP: 4.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572729  Sterimol/B1: 2.87277  Sterimol/B2: 3.06888  Sterimol/B3: 4.01515
  Sterimol/B4: 7.57481  Sterimol/L: 17.685 
 
 Surface and Volume Properties
  Accessible surface: 608.348  Positive charged surface: 408.766  Negative charged surface: 199.581  Volume: 327.25
  Hydrophobic surface: 401.763  Hydrophilic surface: 206.585
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02553030
OAKWOOD-ZINC04312762