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MMsINC code: MMs00733012

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CC(=O)Nc1cc(C(=O)[O-])c(O)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-12-4-6-15(19)14(8-12)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2509 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -4.24743	SlogP: 1.39004	Reactive groups: 0

Topological Properties
Globularity: 0.00497589	Sterimol/B1: 2.38723	Sterimol/B2: 2.38881	Sterimol/B3: 3.32813
Sterimol/B4: 5.86353	Sterimol/L: 18.2484

Surface and Volume Properties
Accessible surface: 563.916	Positive charged surface: 301.632	Negative charged surface: 262.285	Volume: 292.375
Hydrophobic surface: 391.272	Hydrophilic surface: 172.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00733011
CHEMBRIDGE-ZINC02879510