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APOLLO-ZINC00128332

 MMsINC code: MMs00043230
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)C(NC(=O)C)Cc1cc(C)c(cc1)C
InChI:   InChI=1/C13H17NO3/c1-8-4-5-11(6-9(8)2)7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.54352  SlogP: 1.43521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135388  Sterimol/B1: 2.97048  Sterimol/B2: 4.00963  Sterimol/B3: 4.30854
  Sterimol/B4: 5.29425  Sterimol/L: 12.5875 
 
 Surface and Volume Properties
  Accessible surface: 469.01  Positive charged surface: 274.388  Negative charged surface: 194.623  Volume: 233.125
  Hydrophobic surface: 345.152  Hydrophilic surface: 123.858
 
 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


MMs00043231
APOLLO-ZINC00128332