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PUBCHEM-ZINC02922112

 MMsINC code: MMs02960006
Type: Neutral
Formula: C17H25NO4
SMILES:   O(CCC)c1ccc(cc1)C(=O)CCNC(C(C)C)C(O)=O
InChI:   InChI=1/C17H25NO4/c1-4-11-22-14-7-5-13(6-8-14)15(19)9-10-18-16(12(2)3)17(20)21/h5-8,12,16,18H,4,9-11H2,1-3H3,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -2.6446  SlogP: 2.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347945  Sterimol/B1: 2.50906  Sterimol/B2: 3.53346  Sterimol/B3: 4.19011
  Sterimol/B4: 6.57845  Sterimol/L: 19.7606 
 
 Surface and Volume Properties
  Accessible surface: 612.427  Positive charged surface: 416.986  Negative charged surface: 195.441  Volume: 314.5
  Hydrophobic surface: 427.156  Hydrophilic surface: 185.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.