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ACDBLOCKS-ZINC04234481

 MMsINC code: MMs00001964
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C(C)C)c1ccc(cc1)C(N)C(O)=O
InChI:   InChI=1/C11H15NO3/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.75044  SlogP: 1.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120928  Sterimol/B1: 3.19777  Sterimol/B2: 3.70333  Sterimol/B3: 3.96025
  Sterimol/B4: 4.50351  Sterimol/L: 12.5247 
 
 Surface and Volume Properties
  Accessible surface: 435.425  Positive charged surface: 276.923  Negative charged surface: 158.502  Volume: 206
  Hydrophobic surface: 244.549  Hydrophilic surface: 190.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00001965
ACDBLOCKS-ZINC04234481