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MMsINC code: MMs00793774

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H15NO5/c1-11(19)23-13-7-8-15(14(10-13)17(21)22)18-16(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.313 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.73926	SlogP: 2.49127	Reactive groups: 0

Topological Properties
Globularity: 0.0465202	Sterimol/B1: 2.33213	Sterimol/B2: 3.61256	Sterimol/B3: 3.63555
Sterimol/B4: 7.93297	Sterimol/L: 17.1072

Surface and Volume Properties
Accessible surface: 562.241	Positive charged surface: 330.19	Negative charged surface: 232.051	Volume: 287.25
Hydrophobic surface: 405.537	Hydrophilic surface: 156.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00793775
CHEMBRIDGE-ZINC04824388