MMsINC Database Search


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MMsINC code: MMs03406635

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CC(C)C

InChI:

InChI=1/C19H21NO3/c1-13(2)12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9686 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.51265	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0668091	Sterimol/B1: 2.29191	Sterimol/B2: 4.08349	Sterimol/B3: 5.15993
Sterimol/B4: 5.70453	Sterimol/L: 17.0496

Surface and Volume Properties
Accessible surface: 582.895	Positive charged surface: 315.434	Negative charged surface: 257.215	Volume: 312.875
Hydrophobic surface: 425.646	Hydrophilic surface: 157.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03406636
PUBCHEM-ZINC05833261