MMsINC Database Search


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MMsINC code: MMs00883884

Type: Neutral
Formula: C₁₈H₁₉ClO

SMILES:

Clc1ccccc1C1(CCCCC1)c1ccc(O)cc1

InChI:

InChI=1/C18H19ClO/c19-17-7-3-2-6-16(17)18(12-4-1-5-13-18)14-8-10-15(20)11-9-14/h2-3,6-11,20H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.052 kcal/mol

Physical Properties
Molecular Weight: 286.802 g/mol	logS: -6.03421	SlogP: 5.2958	Reactive groups: 0

Topological Properties
Globularity: 0.282935	Sterimol/B1: 3.00488	Sterimol/B2: 3.16241	Sterimol/B3: 5.24967
Sterimol/B4: 7.27229	Sterimol/L: 12.2653

Surface and Volume Properties
Accessible surface: 477.352	Positive charged surface: 288.656	Negative charged surface: 188.696	Volume: 279.125
Hydrophobic surface: 425.869	Hydrophilic surface: 51.483

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.