MMsINC Database Search


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MMsINC code: MMs02376749

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(O)c(cc1)C(OC)=O

InChI:

InChI=1/C8H7ClO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4239 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.13895	SlogP: 1.8322	Reactive groups: 0

Topological Properties
Globularity: 0.0171352	Sterimol/B1: 2.33544	Sterimol/B2: 2.4111	Sterimol/B3: 3.67984
Sterimol/B4: 4.50672	Sterimol/L: 12.2946

Surface and Volume Properties
Accessible surface: 362.351	Positive charged surface: 206.03	Negative charged surface: 156.321	Volume: 159.375
Hydrophobic surface: 283.564	Hydrophilic surface: 78.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.