MMsINC Database Search


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MMsINC code: MMs01751540

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O\1c2c(ccc(OC(=O)N(C)C)c2)C(=O)/C/1=C\c1ccc(cc1)CC

InChI:

InChI=1/C20H19NO4/c1-4-13-5-7-14(8-6-13)11-18-19(22)16-10-9-15(12-17(16)25-18)24-20(23)21(2)3/h5-12H,4H2,1-3H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0978 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.61902	SlogP: 3.92557	Reactive groups: 1

Topological Properties
Globularity: 0.0373138	Sterimol/B1: 2.81045	Sterimol/B2: 2.95387	Sterimol/B3: 4.49415
Sterimol/B4: 5.26483	Sterimol/L: 20.2253

Surface and Volume Properties
Accessible surface: 617.849	Positive charged surface: 427.052	Negative charged surface: 190.797	Volume: 325.375
Hydrophobic surface: 540.035	Hydrophilic surface: 77.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.