MMsINC Database Search


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MMsINC code: MMs02835930

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2)C(=O)N(C1=O)c1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C20H17ClN2O4/c1-2-11-27-20(26)13-7-6-10-15(12-13)23-18(24)16(21)17(19(23)25)22-14-8-4-3-5-9-14/h3-10,12,22H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.188 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.92084	SlogP: 3.798	Reactive groups: 1

Topological Properties
Globularity: 0.0295516	Sterimol/B1: 3.1516	Sterimol/B2: 3.86133	Sterimol/B3: 4.56288
Sterimol/B4: 5.99046	Sterimol/L: 20.9895

Surface and Volume Properties
Accessible surface: 650.981	Positive charged surface: 343.944	Negative charged surface: 307.037	Volume: 345.625
Hydrophobic surface: 515.21	Hydrophilic surface: 135.771

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.