MMsINC Database Search


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MMsINC code: MMs00790786

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

o1c(ccc1\C=C(\C(=O)c1ccccc1)/c1oc2c(n1)cccc2)C

InChI:

InChI=1/C21H15NO3/c1-14-11-12-16(24-14)13-17(20(23)15-7-3-2-4-8-15)21-22-18-9-5-6-10-19(18)25-21/h2-13H,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1989 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -6.26779	SlogP: 5.15272	Reactive groups: 1

Topological Properties
Globularity: 0.131187	Sterimol/B1: 3.64601	Sterimol/B2: 4.52836	Sterimol/B3: 5.05431
Sterimol/B4: 7.30446	Sterimol/L: 14.6534

Surface and Volume Properties
Accessible surface: 573.323	Positive charged surface: 300.44	Negative charged surface: 272.883	Volume: 315.25
Hydrophobic surface: 517.666	Hydrophilic surface: 55.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.