MMsINC Database Search


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MMsINC code: MMs01824279

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCCC)c1cc(-n2c(cc(C(OC)=O)c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C23H25NO3/c1-4-5-14-27-20-13-9-12-19(15-20)24-17(2)21(23(25)26-3)16-22(24)18-10-7-6-8-11-18/h6-13,15-16H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.166 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.73085	SlogP: 5.41822	Reactive groups: 0

Topological Properties
Globularity: 0.0623997	Sterimol/B1: 2.49767	Sterimol/B2: 4.16979	Sterimol/B3: 5.80178
Sterimol/B4: 8.6478	Sterimol/L: 19.4869

Surface and Volume Properties
Accessible surface: 673.789	Positive charged surface: 450.213	Negative charged surface: 223.576	Volume: 371
Hydrophobic surface: 600.715	Hydrophilic surface: 73.074

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.