MMsINC Database Search


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MMsINC code: MMs00078341

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H21NO3/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)23-14-19(21)20-10-12-22-13-11-20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.966 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.69362	SlogP: 2.89962	Reactive groups: 0

Topological Properties
Globularity: 0.0130792	Sterimol/B1: 3.02356	Sterimol/B2: 3.09022	Sterimol/B3: 3.59159
Sterimol/B4: 5.62368	Sterimol/L: 19.7894

Surface and Volume Properties
Accessible surface: 589.161	Positive charged surface: 374.726	Negative charged surface: 203.814	Volume: 313.875
Hydrophobic surface: 532.863	Hydrophilic surface: 56.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.