MMsINC Database Search


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MMsINC code: MMs03285264

Type: Ionized
Formula: C₁₈H₁₂O₃

SMILES:

[o+]1c(cc(cc1C(=O)[O-])-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H12O3/c19-18(20)17-12-15(13-7-3-1-4-8-13)11-16(21-17)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.221 kcal/mol

Physical Properties
Molecular Weight: 276.291 g/mol	logS: -6.46211	SlogP: 3.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0493021	Sterimol/B1: 3.07389	Sterimol/B2: 3.13167	Sterimol/B3: 3.19201
Sterimol/B4: 7.87976	Sterimol/L: 14.9967

Surface and Volume Properties
Accessible surface: 512.99	Positive charged surface: 246.236	Negative charged surface: 255.765	Volume: 268.125
Hydrophobic surface: 416.867	Hydrophilic surface: 96.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03285263
PUBCHEM-ZINC05490659