MMsINC Database Search


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MMsINC code: MMs00255935

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1ccc(OCCCC(O)=O)cc1

InChI:

InChI=1/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6522 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.24908	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0162942	Sterimol/B1: 2.37425	Sterimol/B2: 2.37717	Sterimol/B3: 2.54277
Sterimol/B4: 5.25486	Sterimol/L: 15.71

Surface and Volume Properties
Accessible surface: 426.252	Positive charged surface: 226.519	Negative charged surface: 199.733	Volume: 193
Hydrophobic surface: 320.219	Hydrophilic surface: 106.033

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

MMs00255936
ASINEX-ZINC01732193