MMsINC Database Search


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MMsINC code: MMs00646638

Type: Neutral
Formula: C₁₉H₂₀ClNO₇

SMILES:

Clc1cc(C(OC)=O)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H20ClNO7/c1-24-14-9-13(12(20)8-11(14)19(23)28-5)21-18(22)10-6-15(25-2)17(27-4)16(7-10)26-3/h6-9H,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.317 kcal/mol

Physical Properties
Molecular Weight: 409.822 g/mol	logS: -4.67241	SlogP: 3.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0272605	Sterimol/B1: 2.24714	Sterimol/B2: 2.38339	Sterimol/B3: 4.28063
Sterimol/B4: 9.41818	Sterimol/L: 19.4617

Surface and Volume Properties
Accessible surface: 672.674	Positive charged surface: 511.198	Negative charged surface: 161.477	Volume: 361.625
Hydrophobic surface: 585.658	Hydrophilic surface: 87.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.