MMsINC Database Search


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MMsINC code: MMs00855278

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-21-18(20)16-13-19(17-10-6-5-9-15(16)17)11-12-22-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8735 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.79524	SlogP: 3.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0850283	Sterimol/B1: 2.53107	Sterimol/B2: 4.03071	Sterimol/B3: 4.1255
Sterimol/B4: 9.39203	Sterimol/L: 16.312

Surface and Volume Properties
Accessible surface: 564.664	Positive charged surface: 353.257	Negative charged surface: 205.431	Volume: 292.375
Hydrophobic surface: 507.526	Hydrophilic surface: 57.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.