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CHEMDIV-ZINC04349342

 MMsINC code: MMs00934275
Type: Neutral
Formula: C15H23NO5
SMILES:   O(CC)c1ccc(cc1)C(O)CCNC(C(O)C)C(O)=O
InChI:   InChI=1/C15H23NO5/c1-3-21-12-6-4-11(5-7-12)13(18)8-9-16-14(10(2)17)15(19)20/h4-7,10,13-14,16-18H,3,8-9H2,1-2H3,(H,19,20)/t10-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.351 g/mol  logS: -1.62271  SlogP: 1.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421235  Sterimol/B1: 2.56008  Sterimol/B2: 3.60537  Sterimol/B3: 4.71653
  Sterimol/B4: 5.14281  Sterimol/L: 18.6165 
 
 Surface and Volume Properties
  Accessible surface: 573.442  Positive charged surface: 386.331  Negative charged surface: 187.111  Volume: 290.125
  Hydrophobic surface: 361.144  Hydrophilic surface: 212.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.