MMsINC Database Search


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MMsINC code: MMs00498487

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CCN1C(O)(c2c(cccc2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21-19-13-7-8-14-20(19)22(25,17-9-3-1-4-10-17)23(21)15-16-26-18-11-5-2-6-12-18/h1-14,25H,15-16H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8299 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.01346	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.132892	Sterimol/B1: 2.13303	Sterimol/B2: 3.74982	Sterimol/B3: 3.99113
Sterimol/B4: 9.25907	Sterimol/L: 15.7177

Surface and Volume Properties
Accessible surface: 597.276	Positive charged surface: 334.439	Negative charged surface: 262.837	Volume: 337.5
Hydrophobic surface: 546.385	Hydrophilic surface: 50.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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.