MMsINC Database Search


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MMsINC code: MMs00771462

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccccc1\C=C\C(=O)NC(COC)C

InChI:

InChI=1/C13H16ClNO2/c1-10(9-17-2)15-13(16)8-7-11-5-3-4-6-12(11)14/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6196 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.24097	SlogP: 2.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0296557	Sterimol/B1: 2.21999	Sterimol/B2: 3.10011	Sterimol/B3: 4.21184
Sterimol/B4: 5.93841	Sterimol/L: 15.7254

Surface and Volume Properties
Accessible surface: 504.098	Positive charged surface: 306.121	Negative charged surface: 197.977	Volume: 247.75
Hydrophobic surface: 438.252	Hydrophilic surface: 65.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.