MMsINC Database Search


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MMsINC code: MMs02674260

Type: Neutral
Formula: C₁₄H₁₁ClFNO₂

SMILES:

Clc1ccccc1NC(OCc1ccc(F)cc1)=O

InChI:

InChI=1/C14H11ClFNO2/c15-12-3-1-2-4-13(12)17-14(18)19-9-10-5-7-11(16)8-6-10/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2344 kcal/mol

Physical Properties
Molecular Weight: 279.698 g/mol	logS: -4.46096	SlogP: 4.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0452984	Sterimol/B1: 2.49521	Sterimol/B2: 3.19339	Sterimol/B3: 3.6556
Sterimol/B4: 6.25678	Sterimol/L: 16.4975

Surface and Volume Properties
Accessible surface: 499.473	Positive charged surface: 241.16	Negative charged surface: 258.314	Volume: 246.375
Hydrophobic surface: 443.301	Hydrophilic surface: 56.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.