MMsINC Database Search


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MMsINC code: MMs02903343

Type: Neutral
Formula: C₁₄H₁₁ClO₄

SMILES:

Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)C=O

InChI:

InChI=1/C14H11ClO4/c1-2-18-14(17)11-7-9(3-5-12(11)15)13-6-4-10(8-16)19-13/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.59 kcal/mol

Physical Properties
Molecular Weight: 278.691 g/mol	logS: -4.98097	SlogP: 3.5892	Reactive groups: 1

Topological Properties
Globularity: 0.00965805	Sterimol/B1: 2.3757	Sterimol/B2: 2.37615	Sterimol/B3: 3.2681
Sterimol/B4: 8.35347	Sterimol/L: 13.7143

Surface and Volume Properties
Accessible surface: 502.544	Positive charged surface: 278.611	Negative charged surface: 223.933	Volume: 245.875
Hydrophobic surface: 378.549	Hydrophilic surface: 123.995

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.