MMsINC Database Search


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MMsINC code: MMs00691736

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17NO3/c23-20(22-14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(24)25/h1-13H,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6623 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.69469	SlogP: 4.2482	Reactive groups: 0

Topological Properties
Globularity: 0.140459	Sterimol/B1: 3.88274	Sterimol/B2: 4.8119	Sterimol/B3: 5.02691
Sterimol/B4: 6.20539	Sterimol/L: 15.2055

Surface and Volume Properties
Accessible surface: 584.148	Positive charged surface: 332.954	Negative charged surface: 249.824	Volume: 320.375
Hydrophobic surface: 493.817	Hydrophilic surface: 90.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00691737
CHEMBRIDGE-ZINC01228874