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PUBCHEM-ZINC00399733

 MMsINC code: MMs02675265
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2132 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: 0.0415958  Sterimol/B1: 3.28179  Sterimol/B2: 3.66866  Sterimol/B3: 3.98557
  Sterimol/B4: 4.37397  Sterimol/L: 20.3786 
 
 Surface and Volume Properties
  Accessible surface: 598.656  Positive charged surface: 424.572  Negative charged surface: 174.084  Volume: 303.75
  Hydrophobic surface: 463.347  Hydrophilic surface: 135.309
 
 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.