MMsINC Database Search


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MMsINC code: MMs03804661

Type: Neutral
Formula: C₂₃H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C1(OC(=O)C(=C1Cc1ccccc1)c1ccccc1)O

InChI:

InChI=1/C23H17ClO3/c24-19-13-11-18(12-14-19)23(26)20(15-16-7-3-1-4-8-16)21(22(25)27-23)17-9-5-2-6-10-17/h1-14,26H,15H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4652 kcal/mol

Physical Properties
Molecular Weight: 376.839 g/mol	logS: -6.62543	SlogP: 5.04987	Reactive groups: 0

Topological Properties
Globularity: 0.157289	Sterimol/B1: 2.42819	Sterimol/B2: 3.82369	Sterimol/B3: 4.62645
Sterimol/B4: 9.11208	Sterimol/L: 15.2178

Surface and Volume Properties
Accessible surface: 598.531	Positive charged surface: 284.154	Negative charged surface: 314.377	Volume: 354.25
Hydrophobic surface: 514.983	Hydrophilic surface: 83.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.