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PUBCHEM-ZINC05195247

 MMsINC code: MMs03222881
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C(=O)C(O)(C(C)=C)c1ccccc1)C1C2N(C(CC1)CC2)C
InChI:   InChI=1/C19H25NO3/c1-13(2)19(22,14-7-5-4-6-8-14)18(21)23-17-12-10-15-9-11-16(17)20(15)3/h4-8,15-17,22H,1,9-12H2,2-3H3/t15-,16+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.0799  SlogP: 2.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131443  Sterimol/B1: 2.90614  Sterimol/B2: 2.94719  Sterimol/B3: 4.91738
  Sterimol/B4: 6.96026  Sterimol/L: 15.0044 
 
 Surface and Volume Properties
  Accessible surface: 562.333  Positive charged surface: 386.983  Negative charged surface: 175.351  Volume: 320.125
  Hydrophobic surface: 492.72  Hydrophilic surface: 69.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03222882
PUBCHEM-ZINC05195247