MMsINC Database Search


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MMsINC code: MMs02906955

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1cc(ccc1)CCC(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H22ClNO3/c1-2-3-12-25-20(24)16-7-5-9-18(14-16)22-19(23)11-10-15-6-4-8-17(21)13-15/h4-9,13-14H,2-3,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8224 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -5.45848	SlogP: 4.86817	Reactive groups: 0

Topological Properties
Globularity: 0.0218922	Sterimol/B1: 2.68616	Sterimol/B2: 3.63415	Sterimol/B3: 3.80677
Sterimol/B4: 7.45572	Sterimol/L: 22.0536

Surface and Volume Properties
Accessible surface: 680.37	Positive charged surface: 400.607	Negative charged surface: 279.763	Volume: 351.125
Hydrophobic surface: 575.724	Hydrophilic surface: 104.646

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.