MMsINC Database Search


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MMsINC code: MMs01493071

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C19H18N2O6/c1-25-13-7-12(8-14(9-13)26-2)19(24)27-11-18(23)21-10-17(22)20-15-5-3-4-6-16(15)21/h3-9H,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.053 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.10874	SlogP: 1.8459	Reactive groups: 0

Topological Properties
Globularity: 0.0139687	Sterimol/B1: 2.7842	Sterimol/B2: 2.90014	Sterimol/B3: 3.86668
Sterimol/B4: 6.76718	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 629.535	Positive charged surface: 421.877	Negative charged surface: 207.659	Volume: 331.75
Hydrophobic surface: 460.45	Hydrophilic surface: 169.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.