MMsINC Database Search


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MMsINC code: MMs01986080

Type: Neutral
Formula: C₁₄H₁₈ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)NCC=C)cc1C

InChI:

InChI=1/C14H18ClNO2/c1-3-8-16-14(17)5-4-9-18-12-6-7-13(15)11(2)10-12/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8138 kcal/mol

Physical Properties
Molecular Weight: 267.756 g/mol	logS: -3.08251	SlogP: 3.10962	Reactive groups: 0

Topological Properties
Globularity: 0.014589	Sterimol/B1: 2.41079	Sterimol/B2: 2.70851	Sterimol/B3: 2.80591
Sterimol/B4: 5.60631	Sterimol/L: 19.1447

Surface and Volume Properties
Accessible surface: 548.906	Positive charged surface: 325.949	Negative charged surface: 222.957	Volume: 266
Hydrophobic surface: 433.724	Hydrophilic surface: 115.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.