MMsINC Database Search


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MMsINC code: MMs01451434

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-13-8-7-11-17(14(13)2)19(22)23-12-18(21)20-15(3)16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2272 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.98213	SlogP: 3.43314	Reactive groups: 0

Topological Properties
Globularity: 0.0321562	Sterimol/B1: 3.3696	Sterimol/B2: 3.54301	Sterimol/B3: 4.09566
Sterimol/B4: 5.48215	Sterimol/L: 18.971

Surface and Volume Properties
Accessible surface: 595.92	Positive charged surface: 359.018	Negative charged surface: 236.902	Volume: 317.625
Hydrophobic surface: 509.239	Hydrophilic surface: 86.681

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.