MMsINC Database Search


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MMsINC code: MMs02287763

Type: Ionized
Formula: C₁₉H₁₅O₃-

SMILES:

O=C/1c2c(C\C\1=C\c1ccccc1C(=O)[O-])ccc(C)c2C

InChI:

InChI=1/C19H16O3/c1-11-7-8-14-10-15(18(20)17(14)12(11)2)9-13-5-3-4-6-16(13)19(21)22/h3-9H,10H2,1-2H3,(H,21,22)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2551 kcal/mol

Physical Properties
Molecular Weight: 291.326 g/mol	logS: -5.33466	SlogP: 2.48931	Reactive groups: 1

Topological Properties
Globularity: 0.0790005	Sterimol/B1: 3.8131	Sterimol/B2: 3.92052	Sterimol/B3: 3.94665
Sterimol/B4: 4.71026	Sterimol/L: 15.4281

Surface and Volume Properties
Accessible surface: 526.456	Positive charged surface: 289.417	Negative charged surface: 237.039	Volume: 285.25
Hydrophobic surface: 419.437	Hydrophilic surface: 107.019

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:

MMs02287762
NCID-ZINC01647238