MMsINC Database Search


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MMsINC code: MMs00448689

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(C(=O)C)c1cc2N(CC)C(=O)c3c([nH]c4cc(OC(=O)C)ccc34)-c2cc1

InChI:

InChI=1/C21H18N2O5/c1-4-23-18-10-14(28-12(3)25)6-8-16(18)20-19(21(23)26)15-7-5-13(27-11(2)24)9-17(15)22-20/h5-10,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.918 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.32271	SlogP: 3.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0286475	Sterimol/B1: 2.36337	Sterimol/B2: 2.50236	Sterimol/B3: 3.6229
Sterimol/B4: 7.84037	Sterimol/L: 19.6659

Surface and Volume Properties
Accessible surface: 626.928	Positive charged surface: 363.097	Negative charged surface: 258.738	Volume: 344.125
Hydrophobic surface: 469.463	Hydrophilic surface: 157.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.