MMsINC Database Search


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MMsINC code: MMs02376748

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

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

InChI:

InChI=1/C9H9ClO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8708 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.55128	SlogP: 2.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0220414	Sterimol/B1: 2.37304	Sterimol/B2: 2.37804	Sterimol/B3: 2.56078
Sterimol/B4: 7.37993	Sterimol/L: 12.0308

Surface and Volume Properties
Accessible surface: 389.724	Positive charged surface: 248.469	Negative charged surface: 141.255	Volume: 176
Hydrophobic surface: 351.604	Hydrophilic surface: 38.12

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.