MMsINC Database Search


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MMsINC code: MMs00853735

Type: Neutral
Formula: C₁₃H₁₁ClO₄

SMILES:

Clc1cc(OCc2oc(cc2)C(OC)=O)ccc1

InChI:

InChI=1/C13H11ClO4/c1-16-13(15)12-6-5-11(18-12)8-17-10-4-2-3-9(14)7-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8467 kcal/mol

Physical Properties
Molecular Weight: 266.68 g/mol	logS: -4.22367	SlogP: 3.565	Reactive groups: 0

Topological Properties
Globularity: 0.0692611	Sterimol/B1: 2.47694	Sterimol/B2: 4.15758	Sterimol/B3: 4.23565
Sterimol/B4: 6.1911	Sterimol/L: 15.7825

Surface and Volume Properties
Accessible surface: 503.36	Positive charged surface: 269.502	Negative charged surface: 233.857	Volume: 236.25
Hydrophobic surface: 432.633	Hydrophilic surface: 70.727

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.