MMsINC Database Search


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MMsINC code: MMs00104912

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O1C(Nc2ccc(O)cc2)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-16-12-10-15(11-13-16)21-20(14-6-2-1-3-7-14)18-9-5-4-8-17(18)19(23)24-20/h1-13,21-22H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0749 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.94172	SlogP: 4.1873	Reactive groups: 0

Topological Properties
Globularity: 0.218322	Sterimol/B1: 2.49544	Sterimol/B2: 3.38994	Sterimol/B3: 5.58391
Sterimol/B4: 7.84573	Sterimol/L: 14.7974

Surface and Volume Properties
Accessible surface: 533.585	Positive charged surface: 295.624	Negative charged surface: 237.961	Volume: 299.375
Hydrophobic surface: 417.591	Hydrophilic surface: 115.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.