MMsINC Database Search


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MMsINC code: MMs00363040

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c21-17-8-6-16(7-9-17)18(15-4-2-1-3-5-15)14-19(22)20-10-12-23-13-11-20/h1-9,18,21H,10-14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9156 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -2.9404	SlogP: 2.773	Reactive groups: 0

Topological Properties
Globularity: 0.174018	Sterimol/B1: 2.44426	Sterimol/B2: 3.30538	Sterimol/B3: 4.96986
Sterimol/B4: 8.43082	Sterimol/L: 15.0231

Surface and Volume Properties
Accessible surface: 562.892	Positive charged surface: 391.892	Negative charged surface: 171	Volume: 310.5
Hydrophobic surface: 481.421	Hydrophilic surface: 81.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.