MMsINC Database Search


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MMsINC code: MMs01586358

Type: Neutral
Formula: C₁₄H₁₁ClO₄

SMILES:

Clc1cc(ccc1)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11ClO4/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2149 kcal/mol

Physical Properties
Molecular Weight: 278.691 g/mol	logS: -3.5449	SlogP: 3.3746	Reactive groups: 0

Topological Properties
Globularity: 0.0715263	Sterimol/B1: 2.45722	Sterimol/B2: 3.88515	Sterimol/B3: 4.57606
Sterimol/B4: 5.82365	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 498.587	Positive charged surface: 256.646	Negative charged surface: 241.941	Volume: 245.875
Hydrophobic surface: 367.974	Hydrophilic surface: 130.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.