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OAKWOOD-ZINC01529078

 MMsINC code: MMs02543238
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)C(=O)N(Cc1ccccc1)CCC(O)=O
InChI:   InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.36123  SlogP: 3.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147673  Sterimol/B1: 2.57841  Sterimol/B2: 3.48121  Sterimol/B3: 4.872
  Sterimol/B4: 8.6827  Sterimol/L: 12.9073 
 
 Surface and Volume Properties
  Accessible surface: 530.353  Positive charged surface: 335.99  Negative charged surface: 194.363  Volume: 277.75
  Hydrophobic surface: 361.755  Hydrophilic surface: 168.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02543239
OAKWOOD-ZINC01529078