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CHEMDIV-ZINC05525593

 MMsINC code: MMs00996491
Type: Neutral
Formula: C17H21NO3
SMILES:   O1c2c3C4(C1CC(O)C=C4)CCN(Cc3ccc2OC)C
InChI:   InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.29458  SlogP: 2.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135481  Sterimol/B1: 2.09027  Sterimol/B2: 2.74552  Sterimol/B3: 4.27764
  Sterimol/B4: 9.03607  Sterimol/L: 13.0606 
 
 Surface and Volume Properties
  Accessible surface: 489.251  Positive charged surface: 385.421  Negative charged surface: 103.83  Volume: 275.875
  Hydrophobic surface: 390.048  Hydrophilic surface: 99.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00996492
CHEMDIV-ZINC05525593