MMsINC Database Search


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MMsINC code: MMs02382113

Type: Ionized
Formula: C₂₀H₁₃O₃-

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H14O3/c21-20(22)14-8-2-1-7-13(14)19-15-9-3-5-11-17(15)23-18-12-6-4-10-16(18)19/h1-12,19H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8233 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -5.60907	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.299897	Sterimol/B1: 2.56978	Sterimol/B2: 5.37553	Sterimol/B3: 6.70409
Sterimol/B4: 6.97973	Sterimol/L: 11.7771

Surface and Volume Properties
Accessible surface: 506.34	Positive charged surface: 244.873	Negative charged surface: 261.467	Volume: 289.875
Hydrophobic surface: 438.313	Hydrophilic surface: 68.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02382112
NCID-ZINC03953926