MMsINC Database Search


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MMsINC code: MMs00297000

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1)C

InChI:

InChI=1/C21H17NO3/c1-25-21(24)18-11-13-19(14-12-18)22-20(23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.084 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.16298	SlogP: 4.3925	Reactive groups: 0

Topological Properties
Globularity: 0.00695614	Sterimol/B1: 2.38256	Sterimol/B2: 2.89625	Sterimol/B3: 3.55043
Sterimol/B4: 4.38436	Sterimol/L: 21.6781

Surface and Volume Properties
Accessible surface: 600.165	Positive charged surface: 337.313	Negative charged surface: 252.24	Volume: 323.5
Hydrophobic surface: 522.458	Hydrophilic surface: 77.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.