MMsINC Database Search


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MMsINC code: MMs02466739

Type: Ionized
Formula: C₁₈H₁₃O₄-

SMILES:

o1c2c(cccc2)c(\C=C/c2ccc(OC)cc2)c1C(=O)[O-]

InChI:

InChI=1/C18H14O4/c1-21-13-9-6-12(7-10-13)8-11-15-14-4-2-3-5-16(14)22-17(15)18(19)20/h2-11H,1H3,(H,19,20)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5275 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -5.82409	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.268422	Sterimol/B1: 3.76214	Sterimol/B2: 3.91755	Sterimol/B3: 4.93128
Sterimol/B4: 7.14836	Sterimol/L: 11.9779

Surface and Volume Properties
Accessible surface: 513.479	Positive charged surface: 299.271	Negative charged surface: 211.676	Volume: 278.375
Hydrophobic surface: 415.646	Hydrophilic surface: 97.833

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:

MMs02466738
NCID-ZINC05493310