MMsINC Database Search


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MMsINC code: MMs02891968

Type: Neutral
Formula: C₁₀H₁₁ClO₄

SMILES:

Clc1c(O)c(C(=O)C)c(OC)cc1OC

InChI:

InChI=1/C10H11ClO4/c1-5(12)8-6(14-2)4-7(15-3)9(11)10(8)13/h4,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1885 kcal/mol

Physical Properties
Molecular Weight: 230.647 g/mol	logS: -2.17025	SlogP: 2.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0771364	Sterimol/B1: 2.27268	Sterimol/B2: 4.06764	Sterimol/B3: 4.92204
Sterimol/B4: 6.27046	Sterimol/L: 11.8775

Surface and Volume Properties
Accessible surface: 419.885	Positive charged surface: 272.151	Negative charged surface: 147.734	Volume: 201.125
Hydrophobic surface: 338.309	Hydrophilic surface: 81.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.