MMsINC Database Search


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MMsINC code: MMs00652740

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C24H21NO3/c1-27-22-13-7-8-14-23(22)28-16-15-25-17-20(19-11-5-6-12-21(19)25)24(26)18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.029 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.5367	SlogP: 5.2263	Reactive groups: 0

Topological Properties
Globularity: 0.100736	Sterimol/B1: 2.56338	Sterimol/B2: 4.95992	Sterimol/B3: 6.86747
Sterimol/B4: 8.42931	Sterimol/L: 16.6873

Surface and Volume Properties
Accessible surface: 666.388	Positive charged surface: 401.272	Negative charged surface: 259.734	Volume: 369.625
Hydrophobic surface: 616.551	Hydrophilic surface: 49.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.