MMsINC Database Search


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MMsINC code: MMs02860608

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

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

InChI:

InChI=1/C11H12ClNO2/c12-10-4-1-9(2-5-10)3-6-11(15)13-7-8-14/h1-6,14H,7-8H2,(H,13,15)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4045 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.56858	SlogP: 1.4617	Reactive groups: 0

Topological Properties
Globularity: 0.0128806	Sterimol/B1: 2.59237	Sterimol/B2: 2.64691	Sterimol/B3: 2.66718
Sterimol/B4: 5.31714	Sterimol/L: 15.8741

Surface and Volume Properties
Accessible surface: 453.638	Positive charged surface: 246.709	Negative charged surface: 206.929	Volume: 211.5
Hydrophobic surface: 354.427	Hydrophilic surface: 99.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.