MMsINC Database Search


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MMsINC code: MMs01563971

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(C(OC(C(=O)c2c3c([nH]c2C)cccc3)C)=O)c(OC)cc1N

InChI:

InChI=1/C20H19ClN2O4/c1-10-18(12-6-4-5-7-16(12)23-10)19(24)11(2)27-20(25)13-8-14(21)15(22)9-17(13)26-3/h4-9,11,23H,22H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.138 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.30191	SlogP: 4.14872	Reactive groups: 0

Topological Properties
Globularity: 0.0866162	Sterimol/B1: 2.15482	Sterimol/B2: 2.51592	Sterimol/B3: 5.87746
Sterimol/B4: 7.35171	Sterimol/L: 18.301

Surface and Volume Properties
Accessible surface: 633.772	Positive charged surface: 367.45	Negative charged surface: 263.492	Volume: 352.5
Hydrophobic surface: 481.082	Hydrophilic surface: 152.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.