MMsINC Database Search


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MMsINC code: MMs01058757

Type: Neutral
Formula: C₁₄H₁₄ClFN₂O₂

SMILES:

Clc1cc(NCc2c([O-])c([nH+]cc2CO)C)ccc1F

InChI:

InChI=1/C14H14ClFN2O2/c1-8-14(20)11(9(7-19)5-17-8)6-18-10-2-3-13(16)12(15)4-10/h2-5,18-20H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3396 kcal/mol

Physical Properties
Molecular Weight: 296.729 g/mol	logS: -2.67889	SlogP: 3.38262	Reactive groups: 0

Topological Properties
Globularity: 0.101518	Sterimol/B1: 2.34078	Sterimol/B2: 3.88835	Sterimol/B3: 4.63254
Sterimol/B4: 8.06281	Sterimol/L: 14.4716

Surface and Volume Properties
Accessible surface: 509.458	Positive charged surface: 283.329	Negative charged surface: 226.128	Volume: 261.25
Hydrophobic surface: 367.201	Hydrophilic surface: 142.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.