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MMsINC code: MMs03068102

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(C)c1cc(c2[nH]c(-c3ccc(OC)cc3)c(c2c1)CC(=O)[O-])C

InChI:

InChI=1/C19H19NO4/c1-11-8-14(24-3)9-15-16(10-17(21)22)19(20-18(11)15)12-4-6-13(23-2)7-5-12/h4-9,20H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2223 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.62251	SlogP: 2.45289	Reactive groups: 0

Topological Properties
Globularity: 0.035846	Sterimol/B1: 2.02131	Sterimol/B2: 2.53785	Sterimol/B3: 3.68358
Sterimol/B4: 8.88224	Sterimol/L: 18.2313

Surface and Volume Properties
Accessible surface: 572.915	Positive charged surface: 368.607	Negative charged surface: 200.257	Volume: 313.375
Hydrophobic surface: 464.478	Hydrophilic surface: 108.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03068101
PUBCHEM-ZINC03745927