MMsINC Database Search


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MMsINC code: MMs02836500

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OC(C)C)=O)C(=O)N(C1=O)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.173 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -7.03542	SlogP: 4.35877	Reactive groups: 1

Topological Properties
Globularity: 0.0259041	Sterimol/B1: 2.30307	Sterimol/B2: 2.74577	Sterimol/B3: 4.7808
Sterimol/B4: 8.57437	Sterimol/L: 21.3459

Surface and Volume Properties
Accessible surface: 695.666	Positive charged surface: 380.163	Negative charged surface: 315.502	Volume: 381.5
Hydrophobic surface: 524.336	Hydrophilic surface: 171.33

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.