MMsINC Database Search


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MMsINC code: MMs02325000

Type: Neutral
Formula: C₁₅H₂₁ClO₂

SMILES:

Clc1cc(C(=O)CC(CC(C)(C)C)C)c(O)cc1

InChI:

InChI=1/C15H21ClO2/c1-10(9-15(2,3)4)7-14(18)12-8-11(16)5-6-13(12)17/h5-6,8,10,17H,7,9H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3313 kcal/mol

Physical Properties
Molecular Weight: 268.784 g/mol	logS: -5.36258	SlogP: 4.6907	Reactive groups: 0

Topological Properties
Globularity: 0.0743674	Sterimol/B1: 2.30831	Sterimol/B2: 3.09588	Sterimol/B3: 5.0494
Sterimol/B4: 6.40159	Sterimol/L: 15.0395

Surface and Volume Properties
Accessible surface: 499.705	Positive charged surface: 290.491	Negative charged surface: 209.214	Volume: 270
Hydrophobic surface: 376.597	Hydrophilic surface: 123.108

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

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.