MMsINC Database Search


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MMsINC code: MMs02676636

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(=O)NC(C(O)(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21NO3/c1-26-21(24)23-20(17-11-5-2-6-12-17)22(25,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,25H,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.623 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.94109	SlogP: 4.4268	Reactive groups: 0

Topological Properties
Globularity: 0.273905	Sterimol/B1: 3.72968	Sterimol/B2: 3.78934	Sterimol/B3: 4.8343
Sterimol/B4: 8.75797	Sterimol/L: 13.6327

Surface and Volume Properties
Accessible surface: 585.76	Positive charged surface: 361.35	Negative charged surface: 224.409	Volume: 343.125
Hydrophobic surface: 530.315	Hydrophilic surface: 55.445

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