MMsINC Database Search


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MMsINC code: MMs00605969

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

Oc1ccc2c(cc(O)cc2)c1C(NC(=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H23NO3/c1-13(2)15-4-6-17(7-5-15)22(23-14(3)24)21-19-12-18(25)10-8-16(19)9-11-20(21)26/h4-13,22,25-26H,1-3H3,(H,23,24)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5542 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.96461	SlogP: 4.6954	Reactive groups: 0

Topological Properties
Globularity: 0.215163	Sterimol/B1: 3.5987	Sterimol/B2: 4.0619	Sterimol/B3: 5.68309
Sterimol/B4: 8.1074	Sterimol/L: 14.5677

Surface and Volume Properties
Accessible surface: 611.561	Positive charged surface: 368.597	Negative charged surface: 234.389	Volume: 349.25
Hydrophobic surface: 461.965	Hydrophilic surface: 149.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.