MMsINC Database Search


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MMsINC code: MMs01708492

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H21NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-12-14-4-6-17(7-5-14)19(22)23-3/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9789 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.185	SlogP: 3.793	Reactive groups: 0

Topological Properties
Globularity: 0.0492125	Sterimol/B1: 2.54972	Sterimol/B2: 2.97214	Sterimol/B3: 4.92091
Sterimol/B4: 6.87711	Sterimol/L: 18.2801

Surface and Volume Properties
Accessible surface: 611.557	Positive charged surface: 396.272	Negative charged surface: 215.285	Volume: 317.625
Hydrophobic surface: 484.406	Hydrophilic surface: 127.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.