MMsINC Database Search


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MMsINC code: MMs03068411

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CC)c1cc2c([nH]c(-c3ccccc3)c2CC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6481 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.47842	SlogP: 3.86067	Reactive groups: 0

Topological Properties
Globularity: 0.0490438	Sterimol/B1: 3.25814	Sterimol/B2: 3.79979	Sterimol/B3: 5.00927
Sterimol/B4: 5.25202	Sterimol/L: 17.3803

Surface and Volume Properties
Accessible surface: 548.82	Positive charged surface: 328.655	Negative charged surface: 216.617	Volume: 287.875
Hydrophobic surface: 409.092	Hydrophilic surface: 139.728

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

MMs03068412
PUBCHEM-ZINC03746360