MMsINC Database Search


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MMsINC code: MMs00823470

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(CCNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c24-21(23-16-17-26-20-14-8-3-9-15-20)22(25,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,25H,16-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.997 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.94109	SlogP: 3.4292	Reactive groups: 0

Topological Properties
Globularity: 0.091989	Sterimol/B1: 2.52941	Sterimol/B2: 3.75928	Sterimol/B3: 3.8045
Sterimol/B4: 8.21312	Sterimol/L: 17.8525

Surface and Volume Properties
Accessible surface: 637.75	Positive charged surface: 374.421	Negative charged surface: 263.33	Volume: 344.75
Hydrophobic surface: 586.51	Hydrophilic surface: 51.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.