MMsINC Database Search


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MMsINC code: MMs00849557

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C)c1cc2c(n(CCc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H23NO3/c1-4-25-21(23)20-15(2)22(13-12-16-8-6-5-7-9-16)19-11-10-17(24-3)14-18(19)20/h5-11,14H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4981 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.47087	SlogP: 4.64409	Reactive groups: 0

Topological Properties
Globularity: 0.0580191	Sterimol/B1: 2.10658	Sterimol/B2: 2.16397	Sterimol/B3: 5.1426
Sterimol/B4: 10.9429	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 631.876	Positive charged surface: 398.687	Negative charged surface: 228.507	Volume: 344.5
Hydrophobic surface: 560.162	Hydrophilic surface: 71.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.