MMsINC Database Search


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MMsINC code: MMs01549029

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

Clc1cc(C(OC(C(=O)NCc2ccc(OC)cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C19H20ClNO5/c1-12(18(22)21-11-13-4-7-15(24-2)8-5-13)26-19(23)16-10-14(20)6-9-17(16)25-3/h4-10,12H,11H2,1-3H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7621 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -4.86934	SlogP: 3.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0433183	Sterimol/B1: 1.98459	Sterimol/B2: 5.36271	Sterimol/B3: 5.68135
Sterimol/B4: 5.68693	Sterimol/L: 20.1445

Surface and Volume Properties
Accessible surface: 672.993	Positive charged surface: 422.299	Negative charged surface: 250.694	Volume: 348.5
Hydrophobic surface: 565.837	Hydrophilic surface: 107.156

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.