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PUBCHEM-ZINC05741455

MMsINC code: MMs03368297

Type: Neutral
Formula: C14H17NO3
SMILES:   O=C1N(CC1(C)C)C(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C14H17NO3/c1-14(2)9-15(13(14)18)11(12(16)17)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -1.91663  SlogP: 1.55067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150731  Sterimol/B1: 3.11036  Sterimol/B2: 3.75099  Sterimol/B3: 4.10528
  Sterimol/B4: 7.0747  Sterimol/L: 11.9667 
 
 Surface and Volume Properties
  Accessible surface: 453.456  Positive charged surface: 252.074  Negative charged surface: 178.264  Volume: 244.25
  Hydrophobic surface: 301.814  Hydrophilic surface: 151.642
 
 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


MMs03368298
PUBCHEM-ZINC05741455