MMsINC Database Search


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MMsINC code: MMs02318509

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1cc2c(n(cc2CC(=O)[O-])Cc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8469 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.67839	SlogP: 2.25697	Reactive groups: 0

Topological Properties
Globularity: 0.1251	Sterimol/B1: 1.97879	Sterimol/B2: 3.64664	Sterimol/B3: 4.20567
Sterimol/B4: 9.79682	Sterimol/L: 13.1966

Surface and Volume Properties
Accessible surface: 536.957	Positive charged surface: 318.865	Negative charged surface: 212.956	Volume: 289.625
Hydrophobic surface: 429.525	Hydrophilic surface: 107.432

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

search links for this molecule:

Parent related molecule:

MMs02318508
NCID-ZINC01685323