MMsINC Database Search


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MMsINC code: MMs01449373

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.688 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.17014	SlogP: 3.29699	Reactive groups: 0

Topological Properties
Globularity: 0.0255555	Sterimol/B1: 2.73169	Sterimol/B2: 2.78603	Sterimol/B3: 4.60181
Sterimol/B4: 5.05148	Sterimol/L: 21.7334

Surface and Volume Properties
Accessible surface: 629.332	Positive charged surface: 388.618	Negative charged surface: 240.714	Volume: 317.625
Hydrophobic surface: 512.188	Hydrophilic surface: 117.144

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.