MMsINC Database Search


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MMsINC code: MMs02566993

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)CCc1ccccc1

InChI:

InChI=1/C19H21NO4/c1-2-23-17-11-7-6-10-16(17)20-18(21)14-24-19(22)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1282 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.08402	SlogP: 3.19977	Reactive groups: 1

Topological Properties
Globularity: 0.0258025	Sterimol/B1: 1.969	Sterimol/B2: 3.56935	Sterimol/B3: 3.80111
Sterimol/B4: 8.54877	Sterimol/L: 20.0183

Surface and Volume Properties
Accessible surface: 632.953	Positive charged surface: 405.856	Negative charged surface: 227.097	Volume: 323.875
Hydrophobic surface: 524.224	Hydrophilic surface: 108.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.