MMsINC Database Search


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MMsINC code: MMs02122504

Type: Neutral
Formula: C₂₃H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H20ClNO2/c24-21-11-6-19(7-12-21)16-25-23(26)15-10-18-8-13-22(14-9-18)27-17-20-4-2-1-3-5-20/h1-15H,16-17H2,(H,25,26)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7587 kcal/mol

Physical Properties
Molecular Weight: 377.871 g/mol	logS: -6.3573	SlogP: 5.7814	Reactive groups: 0

Topological Properties
Globularity: 0.0316826	Sterimol/B1: 3.61802	Sterimol/B2: 3.61905	Sterimol/B3: 4.56927
Sterimol/B4: 6.61582	Sterimol/L: 22.6988

Surface and Volume Properties
Accessible surface: 701.205	Positive charged surface: 351.986	Negative charged surface: 349.219	Volume: 369.75
Hydrophobic surface: 636.345	Hydrophilic surface: 64.86

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.