MMsINC Database Search


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MMsINC code: MMs00612154

Type: Neutral
Formula: C₂₀H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC=C(C)C

InChI:

InChI=1/C20H17ClO3/c1-13(2)8-9-23-19-12-18-16(10-17(19)21)15(11-20(22)24-18)14-6-4-3-5-7-14/h3-8,10-12H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7556 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -6.49019	SlogP: 4.85299	Reactive groups: 0

Topological Properties
Globularity: 0.0386382	Sterimol/B1: 2.91924	Sterimol/B2: 4.10921	Sterimol/B3: 5.10509
Sterimol/B4: 6.15347	Sterimol/L: 17.8106

Surface and Volume Properties
Accessible surface: 600.755	Positive charged surface: 314.668	Negative charged surface: 286.087	Volume: 321.75
Hydrophobic surface: 513.57	Hydrophilic surface: 87.185

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.