MMsINC Database Search


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MMsINC code: MMs00465960

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.021 kcal/mol

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

Topological Properties
Globularity: 0.0896574	Sterimol/B1: 3.13386	Sterimol/B2: 3.54737	Sterimol/B3: 3.87465
Sterimol/B4: 6.27682	Sterimol/L: 16.2733

Surface and Volume Properties
Accessible surface: 540.571	Positive charged surface: 271.031	Negative charged surface: 257.882	Volume: 298.5
Hydrophobic surface: 441.963	Hydrophilic surface: 98.608

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.