MMsINC Database Search


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MMsINC code: MMs00047936

Type: Neutral
Formula: C₁₄H₁₁ClO₄

SMILES:

Clc1ccc(cc1)-c1oc(C=O)c(c1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4388 kcal/mol

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

Topological Properties
Globularity: 0.00802935	Sterimol/B1: 2.37693	Sterimol/B2: 2.37849	Sterimol/B3: 2.50166
Sterimol/B4: 8.3247	Sterimol/L: 15.9576

Surface and Volume Properties
Accessible surface: 507.335	Positive charged surface: 267.484	Negative charged surface: 239.851	Volume: 247.125
Hydrophobic surface: 379.532	Hydrophilic surface: 127.803

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.