MMsINC Database Search


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MMsINC code: MMs00088191

Type: Neutral
Formula: C₁₃H₁₁ClO₄

SMILES:

Clc1c2c(oc(C(OCC)=O)c2C)ccc1C=O

InChI:

InChI=1/C13H11ClO4/c1-3-17-13(16)12-7(2)10-9(18-12)5-4-8(6-15)11(10)14/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0762 kcal/mol

Physical Properties
Molecular Weight: 266.68 g/mol	logS: -4.59294	SlogP: 3.38382	Reactive groups: 1

Topological Properties
Globularity: 0.0125079	Sterimol/B1: 2.37505	Sterimol/B2: 2.51243	Sterimol/B3: 3.43611
Sterimol/B4: 5.72952	Sterimol/L: 15.7281

Surface and Volume Properties
Accessible surface: 465.626	Positive charged surface: 268.894	Negative charged surface: 191.104	Volume: 232.75
Hydrophobic surface: 336.834	Hydrophilic surface: 128.792

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.