MMsINC Database Search


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MMsINC code: MMs00790276

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)C(CC)c2ccccc2)cc1)C

InChI:

InChI=1/C19H21NO3/c1-3-17(15-7-5-4-6-8-15)19(22)20-16-11-9-14(10-12-16)13-18(21)23-2/h4-12,17H,3,13H2,1-2H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4454 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.57653	SlogP: 3.53437	Reactive groups: 1

Topological Properties
Globularity: 0.0575142	Sterimol/B1: 2.38713	Sterimol/B2: 3.41226	Sterimol/B3: 4.1902
Sterimol/B4: 7.19098	Sterimol/L: 18.112

Surface and Volume Properties
Accessible surface: 599.27	Positive charged surface: 401.203	Negative charged surface: 198.066	Volume: 316.125
Hydrophobic surface: 512.737	Hydrophilic surface: 86.533

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.