MMsINC Database Search


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MMsINC code: MMs02243311

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

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

InChI:

InChI=1/C13H16ClNO2/c1-2-12(9-16)15-13(17)8-5-10-3-6-11(14)7-4-10/h3-8,12,16H,2,9H2,1H3,(H,15,17)/b8-5+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8656 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.09756	SlogP: 2.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0761873	Sterimol/B1: 2.31109	Sterimol/B2: 2.50298	Sterimol/B3: 4.98822
Sterimol/B4: 5.72113	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 502.846	Positive charged surface: 277.843	Negative charged surface: 225.004	Volume: 244.625
Hydrophobic surface: 398.821	Hydrophilic surface: 104.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.