MMsINC Database Search


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MMsINC code: MMs03801301

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1c2c(cccc2O)C(O)=C2C1=CC=CC2=O

InChI:

InChI=1/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2185 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -3.26279	SlogP: 2.0765	Reactive groups: 1

Topological Properties
Globularity: 0.00703851	Sterimol/B1: 2.09835	Sterimol/B2: 2.20366	Sterimol/B3: 3.66242
Sterimol/B4: 5.28472	Sterimol/L: 12.2878

Surface and Volume Properties
Accessible surface: 404.955	Positive charged surface: 232.443	Negative charged surface: 172.512	Volume: 199
Hydrophobic surface: 280.913	Hydrophilic surface: 124.042

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.