MMsINC Database Search


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MMsINC code: MMs02092619

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(Cc1ccc(OC)cc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C16H16O4/c1-18-14-6-3-12(4-7-14)11-20-15-8-5-13(10-17)9-16(15)19-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2027 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.31003	SlogP: 3.3617	Reactive groups: 1

Topological Properties
Globularity: 0.0549775	Sterimol/B1: 2.72944	Sterimol/B2: 4.69865	Sterimol/B3: 4.91539
Sterimol/B4: 4.94776	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 535.669	Positive charged surface: 370.311	Negative charged surface: 165.359	Volume: 267
Hydrophobic surface: 446.088	Hydrophilic surface: 89.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.