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MMsINC code: MMs02486355

Type: Ionized
Formula: C₁₅H₁₄O₄-2

SMILES:

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

InChI:

InChI=1/C15H16O4/c16-14(17)8-11-6-3-5-10-4-1-2-7-12(10)13(11)9-15(18)19/h1-2,4,7H,3,5-6,8-9H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.004 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.36777	SlogP: 0.05647	Reactive groups: 0

Topological Properties
Globularity: 0.159883	Sterimol/B1: 3.38298	Sterimol/B2: 3.59809	Sterimol/B3: 4.12383
Sterimol/B4: 6.40304	Sterimol/L: 12.1976

Surface and Volume Properties
Accessible surface: 439.305	Positive charged surface: 226.551	Negative charged surface: 212.755	Volume: 240.5
Hydrophobic surface: 288.94	Hydrophilic surface: 150.365

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:

MMs02486354
NCID-ZINC05699729