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MMsINC code: MMs01201557

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(N2C(=O)c3c(N(C(C(O)=O)C)C2=O)cccc3)ccc1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-7-8-12(9-14(10)19)21-16(22)13-5-3-4-6-15(13)20(18(21)25)11(2)17(23)24/h3-9,11H,1-2H3,(H,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.25 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.76759	SlogP: 3.70832	Reactive groups: 0

Topological Properties
Globularity: 0.107397	Sterimol/B1: 3.74522	Sterimol/B2: 4.74844	Sterimol/B3: 5.59166
Sterimol/B4: 5.65625	Sterimol/L: 14.9546

Surface and Volume Properties
Accessible surface: 562.18	Positive charged surface: 286.229	Negative charged surface: 275.952	Volume: 311.25
Hydrophobic surface: 420.99	Hydrophilic surface: 141.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01201558
COMGENEX-ZINC06766064