MMsINC Database Search


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MMsINC code: MMs00776528

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C20H22ClNO4/c1-3-5-12-26-20(24)14-6-9-16(10-7-14)22-19(23)15-8-11-18(25-4-2)17(21)13-15/h6-11,13H,3-5,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7485 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.89268	SlogP: 4.9479	Reactive groups: 0

Topological Properties
Globularity: 0.00946675	Sterimol/B1: 2.19711	Sterimol/B2: 2.97633	Sterimol/B3: 3.06125
Sterimol/B4: 7.19046	Sterimol/L: 23.4875

Surface and Volume Properties
Accessible surface: 699.104	Positive charged surface: 418.445	Negative charged surface: 280.659	Volume: 356.75
Hydrophobic surface: 575.204	Hydrophilic surface: 123.9

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.