MMsINC Database Search


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MMsINC code: MMs02230252

Type: Ionized
Formula: C₁₈H₁₃O₃-

SMILES:

O(C)c1ccc2c(c3c(cc2)cccc3)c1\C=C\C(=O)[O-]

InChI:

InChI=1/C18H14O3/c1-21-16-10-8-13-7-6-12-4-2-3-5-14(12)18(13)15(16)9-11-17(19)20/h2-11H,1H3,(H,19,20)/p-1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1246 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -5.92669	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0535147	Sterimol/B1: 2.4794	Sterimol/B2: 4.02533	Sterimol/B3: 5.25098
Sterimol/B4: 6.37868	Sterimol/L: 13.7693

Surface and Volume Properties
Accessible surface: 494.84	Positive charged surface: 276.527	Negative charged surface: 200.335	Volume: 268
Hydrophobic surface: 395.538	Hydrophilic surface: 99.302

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:

MMs02230251
NCID-ZINC01569667