MMsINC Database Search


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MMsINC code: MMs00211706

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1CCN(CC1)C(=O)C1C(C(C(OC)=O)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO4/c1-27-23(26)21-18(16-8-4-2-5-9-16)20(19(21)17-10-6-3-7-11-17)22(25)24-12-14-28-15-13-24/h2-11,18-21H,12-15H2,1H3/t18-,19+,20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9976 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -3.42643	SlogP: 2.8318	Reactive groups: 0

Topological Properties
Globularity: 0.353517	Sterimol/B1: 2.48522	Sterimol/B2: 2.88183	Sterimol/B3: 7.12032
Sterimol/B4: 9.47323	Sterimol/L: 13.1371

Surface and Volume Properties
Accessible surface: 642.7	Positive charged surface: 424.729	Negative charged surface: 200.88	Volume: 372.375
Hydrophobic surface: 573.977	Hydrophilic surface: 68.723

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