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MMsINC code: MMs02751759

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(O)=O)cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C19H17NO6/c21-16(13-4-2-1-3-5-13)12-26-19(25)14-6-8-15(9-7-14)20-17(22)10-11-18(23)24/h1-9H,10-12H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6335 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.82763	SlogP: 2.5296	Reactive groups: 0

Topological Properties
Globularity: 0.00777772	Sterimol/B1: 2.80552	Sterimol/B2: 2.96681	Sterimol/B3: 3.69576
Sterimol/B4: 4.10253	Sterimol/L: 23.3482

Surface and Volume Properties
Accessible surface: 632.904	Positive charged surface: 361.39	Negative charged surface: 271.515	Volume: 322.25
Hydrophobic surface: 418.275	Hydrophilic surface: 214.629

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02751760
PUBCHEM-ZINC00993361