MMsINC Database Search


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MMsINC code: MMs03398110

Type: Neutral
Formula: C₁₅H₂₃ClO

SMILES:

Clc1cc(cc(C(C)(C)C)c1O)C(CC)(C)C

InChI:

InChI=1/C15H23ClO/c1-7-15(5,6)10-8-11(14(2,3)4)13(17)12(16)9-10/h8-9,17H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2028 kcal/mol

Physical Properties
Molecular Weight: 254.801 g/mol	logS: -5.99815	SlogP: 5.0307	Reactive groups: 0

Topological Properties
Globularity: 0.119113	Sterimol/B1: 3.62708	Sterimol/B2: 3.66841	Sterimol/B3: 4.16906
Sterimol/B4: 6.12464	Sterimol/L: 12.9796

Surface and Volume Properties
Accessible surface: 480.261	Positive charged surface: 284.513	Negative charged surface: 195.748	Volume: 267.75
Hydrophobic surface: 349.731	Hydrophilic surface: 130.53

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.