MMsINC Database Search


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MMsINC code: MMs01261134

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C22H18ClNO4/c23-18-11-9-16(10-12-18)14-24-21(25)15-27-22(26)17-5-4-8-20(13-17)28-19-6-2-1-3-7-19/h1-13H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0702 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.22408	SlogP: 4.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0341623	Sterimol/B1: 2.26564	Sterimol/B2: 2.95136	Sterimol/B3: 4.19454
Sterimol/B4: 7.14717	Sterimol/L: 22.8528

Surface and Volume Properties
Accessible surface: 702.895	Positive charged surface: 366.68	Negative charged surface: 336.215	Volume: 366.25
Hydrophobic surface: 606.088	Hydrophilic surface: 96.807

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.