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PUBCHEM-ZINC00399736

 MMsINC code: MMs02675268
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(=O)Nc1ccc(cc1)C(OCC)=O)C1CC(CCC1)C
InChI:   InChI=1/C17H23NO4/c1-3-21-16(19)13-7-9-14(10-8-13)18-17(20)22-15-6-4-5-12(2)11-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.35909  SlogP: 3.9905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405987  Sterimol/B1: 2.84868  Sterimol/B2: 3.66807  Sterimol/B3: 3.82139
  Sterimol/B4: 4.31828  Sterimol/L: 20.4359 
 
 Surface and Volume Properties
  Accessible surface: 595.242  Positive charged surface: 418.129  Negative charged surface: 177.114  Volume: 301.875
  Hydrophobic surface: 460.696  Hydrophilic surface: 134.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.