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MMsINC code: MMs03370601

Type: Neutral
Formula: C₁₄H₁₁ClFNO₄

SMILES:

Clc1cc(F)c(Oc2ccc(OC(C(O)=O)C)cc2)nc1

InChI:

InChI=1/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1692 kcal/mol

Physical Properties
Molecular Weight: 311.696 g/mol	logS: -3.62341	SlogP: 3.5183	Reactive groups: 0

Topological Properties
Globularity: 0.0531332	Sterimol/B1: 2.98003	Sterimol/B2: 3.01842	Sterimol/B3: 3.77269
Sterimol/B4: 5.82521	Sterimol/L: 16.4121

Surface and Volume Properties
Accessible surface: 527.871	Positive charged surface: 269.712	Negative charged surface: 258.16	Volume: 258.625
Hydrophobic surface: 400.867	Hydrophilic surface: 127.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03370602
PUBCHEM-ZINC05751089