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PUBCHEM-ZINC05997312

 MMsINC code: MMs03481309
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)CC=C
InChI:   InChI=1/C19H23NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h3-8,14-17H,1,9-12H2,2H3/t14-,15+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.22837  SlogP: 2.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896088  Sterimol/B1: 2.0959  Sterimol/B2: 3.51395  Sterimol/B3: 4.12463
  Sterimol/B4: 8.06932  Sterimol/L: 16.6952 
 
 Surface and Volume Properties
  Accessible surface: 575.907  Positive charged surface: 373.63  Negative charged surface: 202.277  Volume: 323
  Hydrophobic surface: 474.114  Hydrophilic surface: 101.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03481310
PUBCHEM-ZINC05997312