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ACDBLOCKS-ZINC03676961

MMsINC code: MMs00001307

Type: Neutral
Formula: C13H19NO3
SMILES:   O(CCCCC)c1ccc(cc1)C(N)C(O)=O
InChI:   InChI=1/C13H19NO3/c1-2-3-4-9-17-11-7-5-10(6-8-11)12(14)13(15)16/h5-8,12H,2-4,9,14H2,1H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.65544  SlogP: 2.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417856  Sterimol/B1: 2.56379  Sterimol/B2: 3.47697  Sterimol/B3: 3.76525
  Sterimol/B4: 5.32301  Sterimol/L: 16.3534 
 
 Surface and Volume Properties
  Accessible surface: 505.325  Positive charged surface: 344.505  Negative charged surface: 160.82  Volume: 243.25
  Hydrophobic surface: 334.706  Hydrophilic surface: 170.619
 
 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


MMs00001308
ACDBLOCKS-ZINC03676961