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PUBCHEM-ZINC02379488

 MMsINC code: MMs02885825
Type: Neutral
Formula: C16H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1C(CCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.03169  SlogP: 3.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239161  Sterimol/B1: 2.00569  Sterimol/B2: 4.46593  Sterimol/B3: 5.99256
  Sterimol/B4: 6.31719  Sterimol/L: 12.7522 
 
 Surface and Volume Properties
  Accessible surface: 512.617  Positive charged surface: 341.866  Negative charged surface: 170.751  Volume: 283.625
  Hydrophobic surface: 381.648  Hydrophilic surface: 130.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02885826
PUBCHEM-ZINC02379488