MMsINC Database Search


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MMsINC code: MMs00282845

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)NCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8569 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.85224	SlogP: 2.99117	Reactive groups: 0

Topological Properties
Globularity: 0.0856656	Sterimol/B1: 2.56187	Sterimol/B2: 3.25572	Sterimol/B3: 4.07132
Sterimol/B4: 7.70199	Sterimol/L: 16.6075

Surface and Volume Properties
Accessible surface: 583.28	Positive charged surface: 366.264	Negative charged surface: 217.016	Volume: 316.625
Hydrophobic surface: 508.067	Hydrophilic surface: 75.213

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