MMsINC Database Search


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MMsINC code: MMs02247932

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

ClNC(OCC1(COC(OC1)(c1ccccc1)c1ccccc1)C)=O

InChI:

InChI=1/C19H20ClNO4/c1-18(12-23-17(22)21-20)13-24-19(25-14-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2757 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.02111	SlogP: 4.1323	Reactive groups: 0

Topological Properties
Globularity: 0.174928	Sterimol/B1: 1.969	Sterimol/B2: 3.42766	Sterimol/B3: 4.69665
Sterimol/B4: 8.7915	Sterimol/L: 17.2697

Surface and Volume Properties
Accessible surface: 592.708	Positive charged surface: 325.286	Negative charged surface: 267.422	Volume: 333
Hydrophobic surface: 502.352	Hydrophilic surface: 90.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.