MMsINC Database Search


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MMsINC code: MMs02366087

Type: Neutral
Formula: C₁₄H₁₉ClO

SMILES:

Clc1cc2c(cc1O)C(CCC2(C)C)(C)C

InChI:

InChI=1/C14H19ClO/c1-13(2)5-6-14(3,4)10-8-12(16)11(15)7-9(10)13/h7-8,16H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6521 kcal/mol

Physical Properties
Molecular Weight: 238.758 g/mol	logS: -5.69434	SlogP: 4.3946	Reactive groups: 0

Topological Properties
Globularity: 0.281914	Sterimol/B1: 2.19343	Sterimol/B2: 2.65573	Sterimol/B3: 4.95188
Sterimol/B4: 8.52151	Sterimol/L: 10.2029

Surface and Volume Properties
Accessible surface: 436.338	Positive charged surface: 253.302	Negative charged surface: 183.036	Volume: 238.75
Hydrophobic surface: 318.637	Hydrophilic surface: 117.701

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.