MMsINC Database Search


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MMsINC code: MMs00465962

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O1C(N(CC1=O)C(=O)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO3/c22-18-13-21(19(23)15-7-2-1-3-8-15)20(24-18)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,20H,13H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.488 kcal/mol

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

Topological Properties
Globularity: 0.0890339	Sterimol/B1: 3.16549	Sterimol/B2: 3.53264	Sterimol/B3: 3.65016
Sterimol/B4: 7.47485	Sterimol/L: 16.1995

Surface and Volume Properties
Accessible surface: 546.715	Positive charged surface: 276.347	Negative charged surface: 259.565	Volume: 299.875
Hydrophobic surface: 443.291	Hydrophilic surface: 103.424

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.