MMsINC Database Search


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MMsINC code: MMs03142052

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(=O)c1cc(ccc1NC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C19H21NO3/c1-12-5-10-16(15(11-12)18(22)23)20-17(21)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1219 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.81777	SlogP: 4.24302	Reactive groups: 0

Topological Properties
Globularity: 0.0307218	Sterimol/B1: 3.33572	Sterimol/B2: 3.45774	Sterimol/B3: 3.48282
Sterimol/B4: 6.22717	Sterimol/L: 17.3767

Surface and Volume Properties
Accessible surface: 570.622	Positive charged surface: 348.533	Negative charged surface: 222.089	Volume: 309.5
Hydrophobic surface: 406.603	Hydrophilic surface: 164.019

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03142053
PUBCHEM-ZINC04616498