MMsINC Database Search


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MMsINC code: MMs00592322

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(OC(C(=O)NCc3ccccc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C20H19NO4/c1-13-10-19(22)25-18-11-16(8-9-17(13)18)24-14(2)20(23)21-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0657 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.41946	SlogP: 3.359	Reactive groups: 0

Topological Properties
Globularity: 0.0446784	Sterimol/B1: 3.33719	Sterimol/B2: 4.16371	Sterimol/B3: 4.37328
Sterimol/B4: 5.92756	Sterimol/L: 19.0159

Surface and Volume Properties
Accessible surface: 613.845	Positive charged surface: 348.17	Negative charged surface: 265.675	Volume: 324.625
Hydrophobic surface: 477.67	Hydrophilic surface: 136.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.