MMsINC Database Search


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MMsINC code: MMs02564300

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H20ClNO3/c1-2-3-13-25-20(24)16-8-6-9-17(14-16)22-19(23)12-11-15-7-4-5-10-18(15)21/h4-12,14H,2-3,13H2,1H3,(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9021 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -6.02091	SlogP: 4.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0112721	Sterimol/B1: 2.7649	Sterimol/B2: 3.39088	Sterimol/B3: 4.04024
Sterimol/B4: 7.34053	Sterimol/L: 21.8764

Surface and Volume Properties
Accessible surface: 666.799	Positive charged surface: 373.044	Negative charged surface: 293.754	Volume: 344.25
Hydrophobic surface: 557.872	Hydrophilic surface: 108.927

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.