MMsINC Database Search


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MMsINC code: MMs00560363

Type: Neutral
Formula: C₂₁H₁₈ClNO₅

SMILES:

Clc1ccccc1C(NC(=O)C1=Cc2c(OC1=O)cccc2)CC(OCC)=O

InChI:

InChI=1/C21H18ClNO5/c1-2-27-19(24)12-17(14-8-4-5-9-16(14)22)23-20(25)15-11-13-7-3-6-10-18(13)28-21(15)26/h3-11,17H,2,12H2,1H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5802 kcal/mol

Physical Properties
Molecular Weight: 399.83 g/mol	logS: -6.07265	SlogP: 3.5486	Reactive groups: 1

Topological Properties
Globularity: 0.0948423	Sterimol/B1: 2.50177	Sterimol/B2: 3.50253	Sterimol/B3: 4.50774
Sterimol/B4: 12.0865	Sterimol/L: 16.1352

Surface and Volume Properties
Accessible surface: 657.56	Positive charged surface: 346.619	Negative charged surface: 310.942	Volume: 357.5
Hydrophobic surface: 533.723	Hydrophilic surface: 123.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.