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MMsINC code: MMs00791599

Type: Ionized
Formula: C₁₇H₁₆NO₆-

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C17H17NO6/c1-23-14-6-3-10(7-15(14)24-2)8-16(20)18-13-5-4-11(19)9-12(13)17(21)22/h3-7,9,19H,8H2,1-2H3,(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)=60.7216 kcal/mol

Physical Properties
Molecular Weight: 330.316 g/mol	logS: -3.385	SlogP: 0.95407	Reactive groups: 0

Topological Properties
Globularity: 0.0962722	Sterimol/B1: 2.36353	Sterimol/B2: 3.86208	Sterimol/B3: 5.45506
Sterimol/B4: 7.12791	Sterimol/L: 17.771

Surface and Volume Properties
Accessible surface: 574.773	Positive charged surface: 375.599	Negative charged surface: 199.174	Volume: 300.625
Hydrophobic surface: 406.177	Hydrophilic surface: 168.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00791598
CHEMBRIDGE-ZINC04819567