MMsINC Database Search


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MMsINC code: MMs00020745

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C(=O)C)c1cc2cc(OC(=O)C)ccc2cc1

InChI:

InChI=1/C14H12O4/c1-9(15)17-13-5-3-11-4-6-14(18-10(2)16)8-12(11)7-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9786 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.9698	SlogP: 2.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0237686	Sterimol/B1: 2.5256	Sterimol/B2: 2.93687	Sterimol/B3: 3.14072
Sterimol/B4: 6.21303	Sterimol/L: 15.7285

Surface and Volume Properties
Accessible surface: 476.985	Positive charged surface: 258.486	Negative charged surface: 206.59	Volume: 230.75
Hydrophobic surface: 390.745	Hydrophilic surface: 86.24

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.