MMsINC Database Search


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MMsINC code: MMs01503963

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

o1c(nc(C(OCc2ccc(cc2)C(OC)=O)=O)c1C)-c1ccccc1

InChI:

InChI=1/C20H17NO5/c1-13-17(21-18(26-13)15-6-4-3-5-7-15)20(23)25-12-14-8-10-16(11-9-14)19(22)24-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6072 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.88274	SlogP: 4.06002	Reactive groups: 0

Topological Properties
Globularity: 0.0362861	Sterimol/B1: 2.01402	Sterimol/B2: 3.26059	Sterimol/B3: 4.1239
Sterimol/B4: 10.0097	Sterimol/L: 18.7159

Surface and Volume Properties
Accessible surface: 653.848	Positive charged surface: 400.901	Negative charged surface: 252.947	Volume: 332.125
Hydrophobic surface: 549.107	Hydrophilic surface: 104.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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.