MMsINC Database Search


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MMsINC code: MMs02154081

Type: Neutral
Formula: C₁₇H₁₇ClO₂

SMILES:

Clc1ccc(cc1)C(=O)c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C17H17ClO2/c1-17(2,3)12-6-9-15(19)14(10-12)16(20)11-4-7-13(18)8-5-11/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1618 kcal/mol

Physical Properties
Molecular Weight: 288.774 g/mol	logS: -5.84961	SlogP: 4.5741	Reactive groups: 0

Topological Properties
Globularity: 0.14488	Sterimol/B1: 3.34405	Sterimol/B2: 4.13094	Sterimol/B3: 4.77523
Sterimol/B4: 5.08168	Sterimol/L: 14.9505

Surface and Volume Properties
Accessible surface: 520.4	Positive charged surface: 268.93	Negative charged surface: 251.471	Volume: 280.625
Hydrophobic surface: 399.088	Hydrophilic surface: 121.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.