MMsINC Database Search


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MMsINC code: MMs02869133

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)c1ccccc1OCC)C(OCCC)=O

InChI:

InChI=1/C19H20ClNO4/c1-3-11-25-19(23)13-9-10-15(20)16(12-13)21-18(22)14-7-5-6-8-17(14)24-4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2875 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.37746	SlogP: 4.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0227044	Sterimol/B1: 2.55446	Sterimol/B2: 3.50414	Sterimol/B3: 4.70785
Sterimol/B4: 8.36879	Sterimol/L: 18.9206

Surface and Volume Properties
Accessible surface: 653.318	Positive charged surface: 395.944	Negative charged surface: 257.374	Volume: 338.125
Hydrophobic surface: 541.419	Hydrophilic surface: 111.899

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.