MMsINC Database Search


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MMsINC code: MMs03160711

Type: Neutral
Formula: C₁₇H₂₂ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(CC)C1CCCCC1

InChI:

InChI=1/C17H22ClNO/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(18)12-9-14/h8-13,16H,2-7H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8687 kcal/mol

Physical Properties
Molecular Weight: 291.822 g/mol	logS: -4.46348	SlogP: 4.5344	Reactive groups: 0

Topological Properties
Globularity: 0.0646907	Sterimol/B1: 2.48421	Sterimol/B2: 3.0294	Sterimol/B3: 4.42579
Sterimol/B4: 7.12688	Sterimol/L: 17.3547

Surface and Volume Properties
Accessible surface: 543.857	Positive charged surface: 321.777	Negative charged surface: 222.079	Volume: 297
Hydrophobic surface: 508.369	Hydrophilic surface: 35.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.