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PUBCHEM-ZINC03872528

 MMsINC code: MMs03081321
Type: Neutral
Formula: C19H23NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OCC)cc3)C=CC2O
InChI:   InChI=1/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13-,14-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -2.38681  SlogP: 1.89117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118291  Sterimol/B1: 3.64067  Sterimol/B2: 4.05808  Sterimol/B3: 4.95478
  Sterimol/B4: 5.32829  Sterimol/L: 14.3607 
 
 Surface and Volume Properties
  Accessible surface: 517.535  Positive charged surface: 409.471  Negative charged surface: 108.065  Volume: 299.375
  Hydrophobic surface: 411.528  Hydrophilic surface: 106.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03081322
PUBCHEM-ZINC03872528