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PUBCHEM-ZINC00282748

 MMsINC code: MMs02650229
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C17H23NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h6-9,14-15H,2-5,10-11H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.73448  SlogP: 2.24487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673392  Sterimol/B1: 3.03094  Sterimol/B2: 4.37502  Sterimol/B3: 4.55123
  Sterimol/B4: 5.34441  Sterimol/L: 16.997 
 
 Surface and Volume Properties
  Accessible surface: 567.682  Positive charged surface: 409.664  Negative charged surface: 158.018  Volume: 297.625
  Hydrophobic surface: 455.57  Hydrophilic surface: 112.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02650230
PUBCHEM-ZINC00282748