MMsINC Database Search


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MMsINC code: MMs00757504

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C19H17NO3/c1-22-17-11-7-13(12-18(17)23-2)6-9-15-10-8-14-4-3-5-16(21)19(14)20-15/h3-12,21H,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.153 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.11243	SlogP: 4.128	Reactive groups: 0

Topological Properties
Globularity: 0.00496071	Sterimol/B1: 2.38308	Sterimol/B2: 2.46264	Sterimol/B3: 3.07029
Sterimol/B4: 7.31368	Sterimol/L: 18.1988

Surface and Volume Properties
Accessible surface: 587.115	Positive charged surface: 384.062	Negative charged surface: 196.801	Volume: 301.75
Hydrophobic surface: 502.261	Hydrophilic surface: 84.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.