MMsINC Database Search


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MMsINC code: MMs03071604

Type: Neutral
Formula: C₁₅H₁₃ClFNO₂

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)C1CCCC1

InChI:

InChI=1/C15H13ClFNO2/c16-9-5-10-11(15(19)20)7-13(8-3-1-2-4-8)18-14(10)12(17)6-9/h5-8H,1-4H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2629 kcal/mol

Physical Properties
Molecular Weight: 293.725 g/mol	logS: -4.61742	SlogP: 4.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0617411	Sterimol/B1: 3.08134	Sterimol/B2: 3.72009	Sterimol/B3: 5.35322
Sterimol/B4: 5.44069	Sterimol/L: 14.5401

Surface and Volume Properties
Accessible surface: 490.51	Positive charged surface: 265.207	Negative charged surface: 220.293	Volume: 253.5
Hydrophobic surface: 386.945	Hydrophilic surface: 103.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071605
PUBCHEM-ZINC03757052