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ENAMINE-ZINC03379333

 MMsINC code: MMs01405878
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C11H13NO3/c1-7-4-3-5-9(6-7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.32798  SlogP: 1.19792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477261  Sterimol/B1: 2.51029  Sterimol/B2: 2.52756  Sterimol/B3: 3.58914
  Sterimol/B4: 5.50811  Sterimol/L: 13.8661 
 
 Surface and Volume Properties
  Accessible surface: 428.372  Positive charged surface: 245.56  Negative charged surface: 182.812  Volume: 201.875
  Hydrophobic surface: 281.105  Hydrophilic surface: 147.267
 
 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


MMs01405879
ENAMINE-ZINC03379333