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MMsINC code: MMs02486368

Type: Ionized
Formula: C₁₇H₁₈O₄-2

SMILES:

O=C([O-])CC=1CCCc2c(cccc2)C=1CCCC(=O)[O-]

InChI:

InChI=1/C17H20O4/c18-16(19)10-4-9-15-13(11-17(20)21)7-3-6-12-5-1-2-8-14(12)15/h1-2,5,8H,3-4,6-7,9-11H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8777 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.76491	SlogP: 0.83667	Reactive groups: 0

Topological Properties
Globularity: 0.121902	Sterimol/B1: 2.41144	Sterimol/B2: 3.46075	Sterimol/B3: 3.48193
Sterimol/B4: 9.64647	Sterimol/L: 13.4493

Surface and Volume Properties
Accessible surface: 507.257	Positive charged surface: 274.746	Negative charged surface: 232.511	Volume: 277.625
Hydrophobic surface: 333.895	Hydrophilic surface: 173.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02486367
NCID-ZINC05699749