MMsINC Database Search


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MMsINC code: MMs03072704

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CC)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-25-19-11-7-6-10-18(19)20(16-8-4-3-5-9-16)22-14-12-17(13-15-22)21(23)24/h3-11,17,20H,2,12-15H2,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9806 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.70652	SlogP: 4.0668	Reactive groups: 0

Topological Properties
Globularity: 0.230271	Sterimol/B1: 2.32531	Sterimol/B2: 4.61838	Sterimol/B3: 6.87346
Sterimol/B4: 7.2043	Sterimol/L: 15.7062

Surface and Volume Properties
Accessible surface: 596.095	Positive charged surface: 401.072	Negative charged surface: 195.023	Volume: 343
Hydrophobic surface: 482.722	Hydrophilic surface: 113.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.