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MMsINC code: MMs02287777

Type: Ionized
Formula: C₂₀H₁₅O₃-

SMILES:

O=C/1c2c3CCCc3ccc2C\C\1=C\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H16O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-10H,3,5,7,11H2,(H,22,23)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8129 kcal/mol

Physical Properties
Molecular Weight: 303.337 g/mol	logS: -5.74784	SlogP: 2.36111	Reactive groups: 1

Topological Properties
Globularity: 0.0743651	Sterimol/B1: 2.3405	Sterimol/B2: 2.6045	Sterimol/B3: 5.17553
Sterimol/B4: 6.72278	Sterimol/L: 14.5149

Surface and Volume Properties
Accessible surface: 529.917	Positive charged surface: 315.442	Negative charged surface: 214.475	Volume: 291.125
Hydrophobic surface: 431.595	Hydrophilic surface: 98.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02287776
NCID-ZINC01647251