MMsINC Database Search


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MMsINC code: MMs00127443

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1c2c(OCC1C(NC(=O)c1ccc(OCC)cc1)C)cccc2

InChI:

InChI=1/C19H21NO4/c1-3-22-15-10-8-14(9-11-15)19(21)20-13(2)18-12-23-16-6-4-5-7-17(16)24-18/h4-11,13,18H,3,12H2,1-2H3,(H,20,21)/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3685 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.27975	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0314258	Sterimol/B1: 2.93883	Sterimol/B2: 3.58539	Sterimol/B3: 3.62138
Sterimol/B4: 7.11124	Sterimol/L: 17.7792

Surface and Volume Properties
Accessible surface: 604.839	Positive charged surface: 386.287	Negative charged surface: 218.552	Volume: 318.75
Hydrophobic surface: 510.552	Hydrophilic surface: 94.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.