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PUBCHEM-ZINC01017120

MMsINC code: MMs02757746

Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1ccccc1C(=O)NC(CC)CO
InChI:   InChI=1/C12H17NO3/c1-3-9(8-14)13-12(15)10-6-4-5-7-11(10)16-2/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.90783  SlogP: 1.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140815  Sterimol/B1: 2.25969  Sterimol/B2: 3.98248  Sterimol/B3: 5.57822
  Sterimol/B4: 6.16891  Sterimol/L: 12.0905 
 
 Surface and Volume Properties
  Accessible surface: 460.633  Positive charged surface: 336.656  Negative charged surface: 123.978  Volume: 225.125
  Hydrophobic surface: 364.159  Hydrophilic surface: 96.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.