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MMsINC code: MMs03285263

Type: Neutral
Formula: C₁₈H₁₃O₃+

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7097 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -6.20166	SlogP: 4.5929	Reactive groups: 0

Topological Properties
Globularity: 6.98962e-07	Sterimol/B1: 2.09996	Sterimol/B2: 2.10402	Sterimol/B3: 3.69552
Sterimol/B4: 7.91386	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 510.123	Positive charged surface: 242.157	Negative charged surface: 251.359	Volume: 267.125
Hydrophobic surface: 397.737	Hydrophilic surface: 112.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03285264
PUBCHEM-ZINC05490659