MMsINC Database Search


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MMsINC code: MMs03381309

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CCN(CC1)C(C(O)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c21-18(16-9-5-2-6-10-16)19(22)17(15-7-3-1-4-8-15)20-11-13-23-14-12-20/h1-10,17,19,22H,11-14H2/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.943 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.44452	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.165156	Sterimol/B1: 2.54342	Sterimol/B2: 3.12331	Sterimol/B3: 4.67108
Sterimol/B4: 9.57218	Sterimol/L: 13.2989

Surface and Volume Properties
Accessible surface: 535.967	Positive charged surface: 348.054	Negative charged surface: 187.913	Volume: 309.25
Hydrophobic surface: 468.904	Hydrophilic surface: 67.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.