MMsINC Database Search


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MMsINC code: MMs01351595

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C19H16N2O5/c1-11-2-7-15-13(9-17(22)26-16(15)8-11)10-25-18(23)12-3-5-14(6-4-12)21-19(20)24/h2-9H,10H2,1H3,(H3,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.194 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -5.57988	SlogP: 2.64502	Reactive groups: 0

Topological Properties
Globularity: 0.0051823	Sterimol/B1: 2.54085	Sterimol/B2: 2.70452	Sterimol/B3: 3.6252
Sterimol/B4: 6.14544	Sterimol/L: 20.5793

Surface and Volume Properties
Accessible surface: 607.041	Positive charged surface: 342.001	Negative charged surface: 265.04	Volume: 318.75
Hydrophobic surface: 369.4	Hydrophilic surface: 237.641

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.