MMsINC Database Search


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MMsINC code: MMs00590814

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9634 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.33441	SlogP: 3.82307	Reactive groups: 0

Topological Properties
Globularity: 0.0238594	Sterimol/B1: 2.39172	Sterimol/B2: 2.78798	Sterimol/B3: 3.98492
Sterimol/B4: 4.39998	Sterimol/L: 20.9842

Surface and Volume Properties
Accessible surface: 623.573	Positive charged surface: 381.404	Negative charged surface: 242.17	Volume: 316.25
Hydrophobic surface: 507.719	Hydrophilic surface: 115.854

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.