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CHEMDIV-ZINC06811598

 MMsINC code: MMs01039305
Type: Neutral
Formula: C17H27NO4
SMILES:   O(CC)c1ccc(cc1)C(O)CCNC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H27NO4/c1-4-22-14-7-5-13(6-8-14)16(19)9-10-18-15(17(20)21)11-12(2)3/h5-8,12,15-16,18-19H,4,9-11H2,1-3H3,(H,20,21)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -3.05746  SlogP: 2.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517624  Sterimol/B1: 2.68211  Sterimol/B2: 3.91087  Sterimol/B3: 5.00117
  Sterimol/B4: 6.09919  Sterimol/L: 18.1498 
 
 Surface and Volume Properties
  Accessible surface: 613.364  Positive charged surface: 420.362  Negative charged surface: 193.002  Volume: 322
  Hydrophobic surface: 412.513  Hydrophilic surface: 200.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.