MMsINC Database Search


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MMsINC code: MMs03315844

Type: Neutral
Formula: C₁₂H₁₄ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCCC

InChI:

InChI=1/C12H14ClNO/c1-2-9-14-12(15)8-7-10-5-3-4-6-11(10)13/h3-8H,2,9H2,1H3,(H,14,15)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3324 kcal/mol

Physical Properties
Molecular Weight: 223.703 g/mol	logS: -3.3001	SlogP: 2.8794	Reactive groups: 0

Topological Properties
Globularity: 0.00997696	Sterimol/B1: 2.37511	Sterimol/B2: 2.37746	Sterimol/B3: 4.03383
Sterimol/B4: 5.04709	Sterimol/L: 15.8954

Surface and Volume Properties
Accessible surface: 469.843	Positive charged surface: 253.067	Negative charged surface: 216.776	Volume: 221.5
Hydrophobic surface: 393.857	Hydrophilic surface: 75.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.