MMsINC Database Search


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MMsINC code: MMs02836588

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cccc(C)c2C)C(=O)N(C1=O)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H17ClN2O4/c1-11-6-4-9-15(12(11)2)22-17-16(21)18(24)23(19(17)25)14-8-5-7-13(10-14)20(26)27-3/h4-10,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.345 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.02625	SlogP: 3.63464	Reactive groups: 1

Topological Properties
Globularity: 0.038427	Sterimol/B1: 3.57917	Sterimol/B2: 3.63649	Sterimol/B3: 3.67934
Sterimol/B4: 6.72243	Sterimol/L: 19.4811

Surface and Volume Properties
Accessible surface: 628.958	Positive charged surface: 343.955	Negative charged surface: 285.003	Volume: 343.375
Hydrophobic surface: 520.954	Hydrophilic surface: 108.004

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.