MMsINC Database Search


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MMsINC code: MMs02663388

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccccc1C(Oc1cc(C(C)(C)C)c(O)cc1)=O

InChI:

InChI=1/C17H17ClO3/c1-17(2,3)13-10-11(8-9-15(13)19)21-16(20)12-6-4-5-7-14(12)18/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.415 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -5.57741	SlogP: 4.5623	Reactive groups: 0

Topological Properties
Globularity: 0.0870005	Sterimol/B1: 2.33669	Sterimol/B2: 3.01277	Sterimol/B3: 5.1982
Sterimol/B4: 7.13263	Sterimol/L: 14.9851

Surface and Volume Properties
Accessible surface: 532.253	Positive charged surface: 290.636	Negative charged surface: 241.617	Volume: 284.625
Hydrophobic surface: 435.519	Hydrophilic surface: 96.734

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.