MMsINC Database Search


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MMsINC code: MMs02584556

Type: Neutral
Formula: C₁₃H₁₁ClO₃

SMILES:

Clc1ccccc1-c1oc(C(OC)=O)c(c1)C

InChI:

InChI=1/C13H11ClO3/c1-8-7-11(17-12(8)13(15)16-2)9-5-3-4-6-10(9)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9019 kcal/mol

Physical Properties
Molecular Weight: 250.681 g/mol	logS: -4.80812	SlogP: 3.69502	Reactive groups: 0

Topological Properties
Globularity: 0.0529948	Sterimol/B1: 2.22091	Sterimol/B2: 2.38982	Sterimol/B3: 4.21985
Sterimol/B4: 7.33451	Sterimol/L: 13.7028

Surface and Volume Properties
Accessible surface: 463.642	Positive charged surface: 272.209	Negative charged surface: 191.433	Volume: 226.25
Hydrophobic surface: 416.796	Hydrophilic surface: 46.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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.