MMsINC Database Search


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MMsINC code: MMs03245569

Type: Neutral
Formula: C₁₃H₁₇ClO

SMILES:

Clc1cc(ccc1OC)C(C(C)(C)C)=C

InChI:

InChI=1/C13H17ClO/c1-9(13(2,3)4)10-6-7-12(15-5)11(14)8-10/h6-8H,1H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1121 kcal/mol

Physical Properties
Molecular Weight: 224.731 g/mol	logS: -5.1423	SlogP: 4.4079	Reactive groups: 0

Topological Properties
Globularity: 0.125833	Sterimol/B1: 3.19102	Sterimol/B2: 3.58835	Sterimol/B3: 3.9445
Sterimol/B4: 5.54911	Sterimol/L: 13.4479

Surface and Volume Properties
Accessible surface: 443.542	Positive charged surface: 266.786	Negative charged surface: 176.757	Volume: 230.25
Hydrophobic surface: 361.522	Hydrophilic surface: 82.02

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.