MMsINC Database Search


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MMsINC code: MMs01421177

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6048 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.55859	SlogP: 3.13332	Reactive groups: 0

Topological Properties
Globularity: 0.0196316	Sterimol/B1: 2.54398	Sterimol/B2: 3.61693	Sterimol/B3: 3.61913
Sterimol/B4: 6.0265	Sterimol/L: 22.3469

Surface and Volume Properties
Accessible surface: 646.918	Positive charged surface: 412.951	Negative charged surface: 233.967	Volume: 326
Hydrophobic surface: 522.548	Hydrophilic surface: 124.37

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.