MMsINC Database Search


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MMsINC code: MMs01322398

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C23H20ClNO4/c24-20-12-6-4-10-18(20)14-25-22(26)16-29-23(27)19-11-5-7-13-21(19)28-15-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4256 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.25965	SlogP: 4.925	Reactive groups: 0

Topological Properties
Globularity: 0.0421806	Sterimol/B1: 2.56082	Sterimol/B2: 3.61409	Sterimol/B3: 4.74017
Sterimol/B4: 11.1988	Sterimol/L: 17.9303

Surface and Volume Properties
Accessible surface: 719.642	Positive charged surface: 392.916	Negative charged surface: 326.726	Volume: 382.5
Hydrophobic surface: 631.387	Hydrophilic surface: 88.255

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.