MMsINC Database Search


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MMsINC code: MMs00465959

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O1C(N(CC1=O)C(=O)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO3/c22-18-13-21(19(23)15-8-2-1-3-9-15)20(24-18)17-12-6-10-14-7-4-5-11-16(14)17/h1-12,20H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.874 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.50854	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.0794554	Sterimol/B1: 3.30802	Sterimol/B2: 3.58966	Sterimol/B3: 3.59868
Sterimol/B4: 6.36125	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 535.062	Positive charged surface: 269.647	Negative charged surface: 256.379	Volume: 298.625
Hydrophobic surface: 435.7	Hydrophilic surface: 99.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.