MMsINC Database Search


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MMsINC code: MMs03321279

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

ClC1CCCCC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H18ClNO/c15-12-8-4-5-9-13(12)16-14(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5538 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.31368	SlogP: 3.31517	Reactive groups: 0

Topological Properties
Globularity: 0.0803413	Sterimol/B1: 2.42493	Sterimol/B2: 3.49814	Sterimol/B3: 4.28948
Sterimol/B4: 4.81151	Sterimol/L: 14.6941

Surface and Volume Properties
Accessible surface: 483.518	Positive charged surface: 301.395	Negative charged surface: 182.123	Volume: 248.5
Hydrophobic surface: 403.069	Hydrophilic surface: 80.449

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

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.