MMsINC Database Search


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MMsINC code: MMs00170761

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1cccc1C(=O)Nc1ccc(cc1NC(=O)COc1ccccc1)C

InChI:

InChI=1/C20H18N2O4/c1-14-9-10-16(22-20(24)18-8-5-11-25-18)17(12-14)21-19(23)13-26-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.339 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.62717	SlogP: 3.85782	Reactive groups: 0

Topological Properties
Globularity: 0.0134564	Sterimol/B1: 1.99411	Sterimol/B2: 2.5883	Sterimol/B3: 2.77413
Sterimol/B4: 12.0542	Sterimol/L: 17.0493

Surface and Volume Properties
Accessible surface: 633.19	Positive charged surface: 357.53	Negative charged surface: 275.661	Volume: 331.125
Hydrophobic surface: 538.823	Hydrophilic surface: 94.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.