MMsINC Database Search


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MMsINC code: MMs01621785

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H17NO3/c1-12-4-3-5-14(8-12)19-18(20)9-13-11-22-17-10-15(21-2)6-7-16(13)17/h3-8,10-11H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2359 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.38597	SlogP: 3.93099	Reactive groups: 0

Topological Properties
Globularity: 0.0793042	Sterimol/B1: 2.75275	Sterimol/B2: 3.24937	Sterimol/B3: 4.92699
Sterimol/B4: 7.28109	Sterimol/L: 16.8139

Surface and Volume Properties
Accessible surface: 550.28	Positive charged surface: 349.894	Negative charged surface: 197.017	Volume: 290.375
Hydrophobic surface: 490.802	Hydrophilic surface: 59.478

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.