MMsINC Database Search


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MMsINC code: MMs00591188

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1ccc(OCC(Oc2ccccc2)=O)cc1

InChI:

InChI=1/C14H11ClO3/c15-11-6-8-12(9-7-11)17-10-14(16)18-13-4-2-1-3-5-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4967 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -4.31005	SlogP: 3.3244	Reactive groups: 0

Topological Properties
Globularity: 0.0402798	Sterimol/B1: 3.01468	Sterimol/B2: 3.24196	Sterimol/B3: 3.27718
Sterimol/B4: 3.8284	Sterimol/L: 17.4619

Surface and Volume Properties
Accessible surface: 497.272	Positive charged surface: 239.856	Negative charged surface: 257.416	Volume: 241.375
Hydrophobic surface: 453.049	Hydrophilic surface: 44.223

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.