MMsINC Database Search


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MMsINC code: MMs02760053

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1\C(\C=CC1=O)=C/c1ccc(OC)cc1OC

InChI:

InChI=1/C13H12O4/c1-15-10-4-3-9(12(8-10)16-2)7-11-5-6-13(14)17-11/h3-8H,1-2H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9702 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.41361	SlogP: 2.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0172935	Sterimol/B1: 2.05952	Sterimol/B2: 2.44848	Sterimol/B3: 2.5329
Sterimol/B4: 8.51101	Sterimol/L: 13.5865

Surface and Volume Properties
Accessible surface: 449.574	Positive charged surface: 299.694	Negative charged surface: 149.88	Volume: 218.5
Hydrophobic surface: 374.337	Hydrophilic surface: 75.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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.