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ACDBLOCKS-ZINC03676958

MMsINC code: MMs00001301

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

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.625  SlogP: 1.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638399  Sterimol/B1: 2.65824  Sterimol/B2: 3.50921  Sterimol/B3: 3.59257
  Sterimol/B4: 5.05259  Sterimol/L: 13.9114 
 
 Surface and Volume Properties
  Accessible surface: 444.572  Positive charged surface: 288.716  Negative charged surface: 155.856  Volume: 207.75
  Hydrophobic surface: 272.348  Hydrophilic surface: 172.224
 
 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


MMs00001302
ACDBLOCKS-ZINC03676958