MMsINC Database Search


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MMsINC code: MMs01821787

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)C(=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-2-19-14-10-8-13(9-11-14)16(18)15(17)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5056 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.16663	SlogP: 3.1509	Reactive groups: 1

Topological Properties
Globularity: 0.0776104	Sterimol/B1: 2.56552	Sterimol/B2: 3.71611	Sterimol/B3: 4.67681
Sterimol/B4: 6.06549	Sterimol/L: 15.3431

Surface and Volume Properties
Accessible surface: 500.118	Positive charged surface: 276.485	Negative charged surface: 223.633	Volume: 250.375
Hydrophobic surface: 406.898	Hydrophilic surface: 93.22

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.