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MMsINC code: MMs00787658

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2625 kcal/mol

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

Topological Properties
Globularity: 0.0249916	Sterimol/B1: 2.4831	Sterimol/B2: 2.77899	Sterimol/B3: 3.44171
Sterimol/B4: 6.98066	Sterimol/L: 18.7758

Surface and Volume Properties
Accessible surface: 563.52	Positive charged surface: 322.376	Negative charged surface: 241.144	Volume: 286.125
Hydrophobic surface: 391.557	Hydrophilic surface: 171.963

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

MMs00787659
CHEMBRIDGE-ZINC04807295