MMsINC Database Search


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MMsINC code: MMs02130130

Type: Neutral
Formula: C₁₉H₁₆ClFO₃

SMILES:

Clc1cccc(F)c1CC=1C(Oc2c(ccc(O)c2)C=1CCC)=O

InChI:

InChI=1/C19H16ClFO3/c1-2-4-12-13-8-7-11(22)9-18(13)24-19(23)14(12)10-15-16(20)5-3-6-17(15)21/h3,5-9,22H,2,4,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.007 kcal/mol

Physical Properties
Molecular Weight: 346.785 g/mol	logS: -6.63812	SlogP: 4.90007	Reactive groups: 0

Topological Properties
Globularity: 0.14844	Sterimol/B1: 2.08523	Sterimol/B2: 3.76745	Sterimol/B3: 3.94511
Sterimol/B4: 9.02991	Sterimol/L: 13.9901

Surface and Volume Properties
Accessible surface: 514.043	Positive charged surface: 285.602	Negative charged surface: 228.441	Volume: 302.75
Hydrophobic surface: 403.272	Hydrophilic surface: 110.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.