MMsINC Database Search


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MMsINC code: MMs01744979

Type: Neutral
Formula: C₂₀H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC(C)=C)cc2

InChI:

InChI=1/C20H17ClO3/c1-12(2)11-23-16-8-9-17-18(10-16)24-13(3)19(20(17)22)14-4-6-15(21)7-5-14/h4-10H,1,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2733 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -5.86329	SlogP: 5.3012	Reactive groups: 1

Topological Properties
Globularity: 0.0249204	Sterimol/B1: 2.41839	Sterimol/B2: 2.90217	Sterimol/B3: 3.72343
Sterimol/B4: 6.52231	Sterimol/L: 20.2232

Surface and Volume Properties
Accessible surface: 602.581	Positive charged surface: 307.71	Negative charged surface: 294.872	Volume: 319.75
Hydrophobic surface: 525.133	Hydrophilic surface: 77.448

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.