MMsINC Database Search


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MMsINC code: MMs01666662

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CNc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C19H18N2O4/c1-21(2)19(24)12-3-5-14(6-4-12)20-11-13-9-18(23)25-17-10-15(22)7-8-16(13)17/h3-10,20,22H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.862 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.04958	SlogP: 2.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0523759	Sterimol/B1: 3.25381	Sterimol/B2: 4.03225	Sterimol/B3: 4.31948
Sterimol/B4: 6.07354	Sterimol/L: 17.6707

Surface and Volume Properties
Accessible surface: 586.449	Positive charged surface: 378.647	Negative charged surface: 207.802	Volume: 316.75
Hydrophobic surface: 416.138	Hydrophilic surface: 170.311

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.