MMsINC Database Search


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MMsINC code: MMs03960868

Type: Neutral
Formula: C₁₉H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(OCC(=O)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H13FO3/c20-15-10-8-14(9-11-15)19(22)23-12-18(21)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8519 kcal/mol

Physical Properties
Molecular Weight: 308.308 g/mol	logS: -6.03872	SlogP: 4.0186	Reactive groups: 0

Topological Properties
Globularity: 0.00258913	Sterimol/B1: 2.35691	Sterimol/B2: 2.3883	Sterimol/B3: 3.08666
Sterimol/B4: 6.99307	Sterimol/L: 17.3955

Surface and Volume Properties
Accessible surface: 543.881	Positive charged surface: 266.825	Negative charged surface: 265.984	Volume: 284
Hydrophobic surface: 477.34	Hydrophilic surface: 66.541

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.