MMsINC Database Search


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MMsINC code: MMs03287992

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

ClC=1C2=C(COC(=O)C2(O)CC)C(=O)N2C=1c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C20H15ClN2O4/c1-2-20(26)14-12(9-27-19(20)25)18(24)23-8-11-7-10-5-3-4-6-13(10)22-16(11)17(23)15(14)21/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.992 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -5.24837	SlogP: 2.8678	Reactive groups: 0

Topological Properties
Globularity: 0.031323	Sterimol/B1: 2.22395	Sterimol/B2: 2.4677	Sterimol/B3: 4.00841
Sterimol/B4: 7.8247	Sterimol/L: 16.1347

Surface and Volume Properties
Accessible surface: 562.026	Positive charged surface: 316.756	Negative charged surface: 240.063	Volume: 325.75
Hydrophobic surface: 394.306	Hydrophilic surface: 167.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.