MMsINC Database Search


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MMsINC code: MMs03067221

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C

InChI:

InChI=1/C25H23NO3/c1-16-8-9-17(2)24-23(16)21(14-22(27)28)25(26-24)19-10-12-20(13-11-19)29-15-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.905 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.5535	SlogP: 5.92421	Reactive groups: 0

Topological Properties
Globularity: 0.0354807	Sterimol/B1: 2.45909	Sterimol/B2: 3.4606	Sterimol/B3: 4.29948
Sterimol/B4: 7.73254	Sterimol/L: 20.0135

Surface and Volume Properties
Accessible surface: 683.785	Positive charged surface: 388.492	Negative charged surface: 291.481	Volume: 382.875
Hydrophobic surface: 576.566	Hydrophilic surface: 107.219

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067222
PUBCHEM-ZINC03742268