MMsINC Database Search


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MMsINC code: MMs00645673

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1c(cc(OC(C(=O)Nc2cc(ccc2)C(OC)=O)C)cc1C)C

InChI:

InChI=1/C19H20ClNO4/c1-11-8-16(9-12(2)17(11)20)25-13(3)18(22)21-15-7-5-6-14(10-15)19(23)24-4/h5-10,13H,1-4H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.263 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.19586	SlogP: 4.14944	Reactive groups: 0

Topological Properties
Globularity: 0.0447327	Sterimol/B1: 2.11542	Sterimol/B2: 3.5148	Sterimol/B3: 5.60826
Sterimol/B4: 6.60023	Sterimol/L: 18.8944

Surface and Volume Properties
Accessible surface: 643.098	Positive charged surface: 385.397	Negative charged surface: 257.701	Volume: 337.125
Hydrophobic surface: 537.326	Hydrophilic surface: 105.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.