MMsINC Database Search


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MMsINC code: MMs01406420

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C22H18ClNO4/c23-17-12-10-16(11-13-17)14-24-21(25)15-27-22(26)19-8-4-5-9-20(19)28-18-6-2-1-3-7-18/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)=92.5107 kcal/mol

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

Topological Properties
Globularity: 0.0351178	Sterimol/B1: 2.35636	Sterimol/B2: 3.48329	Sterimol/B3: 3.80601
Sterimol/B4: 8.27584	Sterimol/L: 21.7231

Surface and Volume Properties
Accessible surface: 693.798	Positive charged surface: 371.648	Negative charged surface: 322.149	Volume: 363.5
Hydrophobic surface: 602.947	Hydrophilic surface: 90.851

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.