MMsINC Database Search


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MMsINC code: MMs00699764

Type: Neutral
Formula: C₁₆H₁₃Cl₂FO₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(Oc1ccc(F)cc1)=O

InChI:

InChI=1/C16H13Cl2FO3/c17-11-3-8-15(14(18)10-11)21-9-1-2-16(20)22-13-6-4-12(19)5-7-13/h3-8,10H,1-2,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8284 kcal/mol

Physical Properties
Molecular Weight: 343.181 g/mol	logS: -5.42301	SlogP: 4.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0304102	Sterimol/B1: 2.28242	Sterimol/B2: 3.95423	Sterimol/B3: 4.3186
Sterimol/B4: 4.63302	Sterimol/L: 20.0211

Surface and Volume Properties
Accessible surface: 588	Positive charged surface: 265.574	Negative charged surface: 322.427	Volume: 291.375
Hydrophobic surface: 554.867	Hydrophilic surface: 33.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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.