MMsINC Database Search


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MMsINC code: MMs01421865

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CCC(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4243 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.23073	SlogP: 3.11809	Reactive groups: 1

Topological Properties
Globularity: 0.0244556	Sterimol/B1: 3.27621	Sterimol/B2: 3.73869	Sterimol/B3: 4.12523
Sterimol/B4: 5.06871	Sterimol/L: 22.0149

Surface and Volume Properties
Accessible surface: 632.875	Positive charged surface: 417.449	Negative charged surface: 215.426	Volume: 323.625
Hydrophobic surface: 533.832	Hydrophilic surface: 99.043

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.