MMsINC Database Search


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MMsINC code: MMs01325520

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

o1cccc1C(=O)COC(=O)Cc1ccccc1

InChI:

InChI=1/C14H12O4/c15-12(13-7-4-8-17-13)10-18-14(16)9-11-5-2-1-3-6-11/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5996 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.6789	SlogP: 2.24817	Reactive groups: 1

Topological Properties
Globularity: 0.0507483	Sterimol/B1: 3.08583	Sterimol/B2: 3.61708	Sterimol/B3: 3.61995
Sterimol/B4: 4.70964	Sterimol/L: 16.7703

Surface and Volume Properties
Accessible surface: 493.749	Positive charged surface: 269.707	Negative charged surface: 224.043	Volume: 231.875
Hydrophobic surface: 412.775	Hydrophilic surface: 80.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.