MMsINC Database Search


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MMsINC code: MMs02836489

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(C1=O)c1cc(ccc1C)C

InChI:

InChI=1/C22H21ClN2O4/c1-4-10-29-22(28)15-6-5-7-16(12-15)24-19-18(23)20(26)25(21(19)27)17-11-13(2)8-9-14(17)3/h5-9,11-12,24H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.506 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.55523	SlogP: 4.41484	Reactive groups: 1

Topological Properties
Globularity: 0.0589639	Sterimol/B1: 3.6027	Sterimol/B2: 4.05986	Sterimol/B3: 5.26218
Sterimol/B4: 6.69134	Sterimol/L: 21.1659

Surface and Volume Properties
Accessible surface: 697.748	Positive charged surface: 376.504	Negative charged surface: 321.244	Volume: 382.875
Hydrophobic surface: 561.334	Hydrophilic surface: 136.414

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.