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MMsINC code: MMs02241430

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

OC(=O)C(=Cc1c2c(ccc1)cccc2)C(O)=O

InChI:

InChI=1/C14H10O4/c15-13(16)12(14(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.611 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.74341	SlogP: 2.3924	Reactive groups: 0

Topological Properties
Globularity: 0.0741563	Sterimol/B1: 2.85755	Sterimol/B2: 3.42707	Sterimol/B3: 3.43796
Sterimol/B4: 6.19735	Sterimol/L: 13.0523

Surface and Volume Properties
Accessible surface: 431.79	Positive charged surface: 238.578	Negative charged surface: 183.409	Volume: 219.75
Hydrophobic surface: 268.792	Hydrophilic surface: 162.998

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02241431
NCID-ZINC01584891