MMsINC Database Search


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MMsINC code: MMs02222722

Type: Neutral
Formula: C₁₁H₁₁ClO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)CC

InChI:

InChI=1/C11H11ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8612 kcal/mol

Physical Properties
Molecular Weight: 194.661 g/mol	logS: -3.13903	SlogP: 3.3323	Reactive groups: 1

Topological Properties
Globularity: 0.0117313	Sterimol/B1: 2.37532	Sterimol/B2: 2.37588	Sterimol/B3: 3.79426
Sterimol/B4: 4.00473	Sterimol/L: 14.8359

Surface and Volume Properties
Accessible surface: 413.172	Positive charged surface: 201.925	Negative charged surface: 211.246	Volume: 189.75
Hydrophobic surface: 360.599	Hydrophilic surface: 52.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.