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PUBCHEM-ZINC05409660

 MMsINC code: MMs03260150
Type: Neutral
Formula: C19H19NO3
SMILES:   O1C2C34C(C(N(CC3)CC#C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H19NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h1,3-6,12-13,15,18,21-22H,7-10H2/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -2.56592  SlogP: 1.20148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281953  Sterimol/B1: 3.11126  Sterimol/B2: 4.65137  Sterimol/B3: 4.965
  Sterimol/B4: 5.16486  Sterimol/L: 13.5572 
 
 Surface and Volume Properties
  Accessible surface: 495.727  Positive charged surface: 325.12  Negative charged surface: 170.607  Volume: 288.75
  Hydrophobic surface: 360.062  Hydrophilic surface: 135.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03260151
PUBCHEM-ZINC05409660