MMsINC Database Search


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MMsINC code: MMs00357000

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1cc(ccc1)C(=O)\C=C(\O)/c1cc(ccc1O)C

InChI:

InChI=1/C16H13FO3/c1-10-5-6-14(18)13(7-10)16(20)9-15(19)11-3-2-4-12(17)8-11/h2-9,18,20H,1H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5702 kcal/mol

Physical Properties
Molecular Weight: 272.275 g/mol	logS: -4.04454	SlogP: 3.62152	Reactive groups: 1

Topological Properties
Globularity: 0.0122605	Sterimol/B1: 1.969	Sterimol/B2: 2.53571	Sterimol/B3: 2.72978
Sterimol/B4: 7.38537	Sterimol/L: 14.7661

Surface and Volume Properties
Accessible surface: 491.203	Positive charged surface: 260.115	Negative charged surface: 231.088	Volume: 252.25
Hydrophobic surface: 396.503	Hydrophilic surface: 94.7

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00357002 ASINEX-ZINC04637987	MMs00357003 ASINEX-ZINC04637987	MMs00357001 ASINEX-ZINC04637987
MMs00357004 ASINEX-ZINC04637987