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CHEMDIV-ZINC00128583

 MMsINC code: MMs00834123
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C13H17NO3/c1-9(2)10-3-5-11(6-4-10)14-12(15)7-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.85101  SlogP: 2.6133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425812  Sterimol/B1: 2.50617  Sterimol/B2: 3.72633  Sterimol/B3: 3.80063
  Sterimol/B4: 4.46502  Sterimol/L: 16.7546 
 
 Surface and Volume Properties
  Accessible surface: 485.565  Positive charged surface: 317.544  Negative charged surface: 168.021  Volume: 236.625
  Hydrophobic surface: 304.496  Hydrophilic surface: 181.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00834124
CHEMDIV-ZINC00128583