MMsINC Database Search


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MMsINC code: MMs03103887

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(Cc1ccccc1)c1cc2c(n(cc2CC(=O)[O-])C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0657 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.67839	SlogP: 2.67527	Reactive groups: 0

Topological Properties
Globularity: 0.0376922	Sterimol/B1: 2.32613	Sterimol/B2: 2.81423	Sterimol/B3: 3.26483
Sterimol/B4: 7.84925	Sterimol/L: 16.1862

Surface and Volume Properties
Accessible surface: 552.438	Positive charged surface: 317.194	Negative charged surface: 231.105	Volume: 290.75
Hydrophobic surface: 446.353	Hydrophilic surface: 106.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03103886
PUBCHEM-ZINC04226260