MMsINC Database Search


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MMsINC code: MMs02617347

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C1CNCC1C(O)=O

InChI:

InChI=1/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1896 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -1.69686	SlogP: 1.7276	Reactive groups: 0

Topological Properties
Globularity: 0.21691	Sterimol/B1: 2.98116	Sterimol/B2: 3.52667	Sterimol/B3: 4.68168
Sterimol/B4: 5.03793	Sterimol/L: 11.1597

Surface and Volume Properties
Accessible surface: 412.695	Positive charged surface: 234.131	Negative charged surface: 178.564	Volume: 201.625
Hydrophobic surface: 294.959	Hydrophilic surface: 117.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.