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ACDBLOCKS-ZINC03050415

MMsINC code: MMs00001214

Type: Neutral
Formula: C10H13NO3
SMILES:   O(CC)c1ccc(cc1)C(N)C(O)=O
InChI:   InChI=1/C10H13NO3/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.42323  SlogP: 1.2652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791164  Sterimol/B1: 3.28202  Sterimol/B2: 3.39519  Sterimol/B3: 3.49569
  Sterimol/B4: 4.14092  Sterimol/L: 12.536 
 
 Surface and Volume Properties
  Accessible surface: 409.937  Positive charged surface: 260.978  Negative charged surface: 148.958  Volume: 187.875
  Hydrophobic surface: 238.516  Hydrophilic surface: 171.421
 
 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


MMs00001215
ACDBLOCKS-ZINC03050415