MMsINC Database Search


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MMsINC code: MMs03022845

Type: Neutral
Formula: C₁₆H₁₇ClO

SMILES:

Clc1ccc(cc1)Cc1cc(ccc1O)C(C)C

InChI:

InChI=1/C16H17ClO/c1-11(2)13-5-8-16(18)14(10-13)9-12-3-6-15(17)7-4-12/h3-8,10-11,18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3906 kcal/mol

Physical Properties
Molecular Weight: 260.764 g/mol	logS: -5.06451	SlogP: 4.75977	Reactive groups: 0

Topological Properties
Globularity: 0.124774	Sterimol/B1: 3.2576	Sterimol/B2: 4.39612	Sterimol/B3: 4.49025
Sterimol/B4: 4.91066	Sterimol/L: 14.4623

Surface and Volume Properties
Accessible surface: 500.503	Positive charged surface: 282.674	Negative charged surface: 217.829	Volume: 260.5
Hydrophobic surface: 426.255	Hydrophilic surface: 74.248

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.