MMsINC Database Search


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MMsINC code: MMs02277315

Type: Ionized
Formula: C₁₉H₁₅O₂-

SMILES:

O=C([O-])c1ccccc1C(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16O2/c1-13(16-9-4-5-11-18(16)19(20)21)15-12-6-8-14-7-2-3-10-17(14)15/h2-13H,1H3,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9305 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -6.12421	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.273501	Sterimol/B1: 2.73151	Sterimol/B2: 2.76643	Sterimol/B3: 6.37639
Sterimol/B4: 7.21966	Sterimol/L: 11.8989

Surface and Volume Properties
Accessible surface: 491.754	Positive charged surface: 241.095	Negative charged surface: 241.366	Volume: 279.125
Hydrophobic surface: 409.869	Hydrophilic surface: 81.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02277314
NCID-ZINC01632877