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MMsINC code: MMs03419952

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cc2c(cc(cc2NC(=O)C)C(=O)CCC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4888 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.84763	SlogP: 1.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0124604	Sterimol/B1: 2.38849	Sterimol/B2: 2.38897	Sterimol/B3: 2.5435
Sterimol/B4: 9.84984	Sterimol/L: 17.038

Surface and Volume Properties
Accessible surface: 562.772	Positive charged surface: 325.314	Negative charged surface: 227.837	Volume: 289.75
Hydrophobic surface: 377.263	Hydrophilic surface: 185.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03419951
PUBCHEM-ZINC05856535