MMsINC Database Search


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MMsINC code: MMs00731804

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C22H17NO3/c24-21-18-11-4-5-12-19(18)22(25)23(21)14-15-26-20-13-7-6-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7534 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.20583	SlogP: 4.0286	Reactive groups: 0

Topological Properties
Globularity: 0.145127	Sterimol/B1: 2.45668	Sterimol/B2: 3.72233	Sterimol/B3: 4.37361
Sterimol/B4: 8.79089	Sterimol/L: 14.3648

Surface and Volume Properties
Accessible surface: 558.011	Positive charged surface: 311.56	Negative charged surface: 241.665	Volume: 332.5
Hydrophobic surface: 500.018	Hydrophilic surface: 57.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.