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CHEMBLOCK-ZINC00104986

 MMsINC code: MMs00498081
Type: Neutral
Formula: C19H27NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)C1CCCCC1)CC(O)=O
InChI:   InChI=1/C19H27NO4/c1-13(2)24-16-10-8-14(9-11-16)17(12-18(21)22)20-19(23)15-6-4-3-5-7-15/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -3.96809  SlogP: 3.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586945  Sterimol/B1: 2.25047  Sterimol/B2: 2.78554  Sterimol/B3: 5.19039
  Sterimol/B4: 8.9214  Sterimol/L: 17.7677 
 
 Surface and Volume Properties
  Accessible surface: 619.936  Positive charged surface: 430.009  Negative charged surface: 189.926  Volume: 334.5
  Hydrophobic surface: 464.365  Hydrophilic surface: 155.571
 
 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


MMs00498082
CHEMBLOCK-ZINC00104986