MMsINC Database Search


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MMsINC code: MMs01586565

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C19H21NO4/c1-3-14-6-10-17(11-7-14)20-18(22)13(2)24-19(23)16-8-4-15(12-21)5-9-16/h4-11,13,21H,3,12H2,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0486 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.85041	SlogP: 3.19167	Reactive groups: 0

Topological Properties
Globularity: 0.0283178	Sterimol/B1: 2.42686	Sterimol/B2: 2.97745	Sterimol/B3: 4.15218
Sterimol/B4: 6.9319	Sterimol/L: 19.6587

Surface and Volume Properties
Accessible surface: 630.552	Positive charged surface: 392.135	Negative charged surface: 238.417	Volume: 321.75
Hydrophobic surface: 456.326	Hydrophilic surface: 174.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.