MMsINC Database Search


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MMsINC code: MMs02831321

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(C1=O)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.658 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.86868	SlogP: 4.41484	Reactive groups: 1

Topological Properties
Globularity: 0.105625	Sterimol/B1: 2.14792	Sterimol/B2: 3.7169	Sterimol/B3: 5.74029
Sterimol/B4: 10.2716	Sterimol/L: 17.3015

Surface and Volume Properties
Accessible surface: 706.669	Positive charged surface: 395.069	Negative charged surface: 311.6	Volume: 380.375
Hydrophobic surface: 572.714	Hydrophilic surface: 133.955

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.