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MMsINC code: MMs00840566

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C18H17NO5/c1-12(20)24-14-8-9-16(15(11-14)18(22)23)19-17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9573 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.62118	SlogP: 2.88137	Reactive groups: 0

Topological Properties
Globularity: 0.0279073	Sterimol/B1: 2.42708	Sterimol/B2: 3.22839	Sterimol/B3: 3.31297
Sterimol/B4: 7.26649	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 592.886	Positive charged surface: 349.042	Negative charged surface: 243.844	Volume: 304.75
Hydrophobic surface: 431.939	Hydrophilic surface: 160.947

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

MMs00840567
CHEMDIV-ZINC00211684