MMsINC Database Search


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MMsINC code: MMs00575553

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2cc(C(=O)C)c(NC(=O)c3cc4c(cc(OC)cc4)cc3)cc2OC1

InChI:

InChI=1/C21H17NO5/c1-12(23)17-9-19-20(27-11-26-19)10-18(17)22-21(24)15-4-3-14-8-16(25-2)6-5-13(14)7-15/h3-10H,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.609 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.5505	SlogP: 4.032	Reactive groups: 0

Topological Properties
Globularity: 0.019835	Sterimol/B1: 2.44422	Sterimol/B2: 2.44629	Sterimol/B3: 3.74479
Sterimol/B4: 8.18909	Sterimol/L: 19.3608

Surface and Volume Properties
Accessible surface: 606.43	Positive charged surface: 381.22	Negative charged surface: 214.395	Volume: 332.25
Hydrophobic surface: 481.3	Hydrophilic surface: 125.13

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.