MMsINC Database Search


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MMsINC code: MMs02287753

Type: Ionized
Formula: C₁₇H₁₁O₃-

SMILES:

O=C/1c2c(C\C\1=C/c1ccccc1C(=O)[O-])cccc2

InChI:

InChI=1/C17H12O3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2,(H,19,20)/p-1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0533 kcal/mol

Physical Properties
Molecular Weight: 263.272 g/mol	logS: -4.38682	SlogP: 1.87247	Reactive groups: 1

Topological Properties
Globularity: 0.0648531	Sterimol/B1: 2.95611	Sterimol/B2: 3.55612	Sterimol/B3: 4.2736
Sterimol/B4: 4.49349	Sterimol/L: 14.4631

Surface and Volume Properties
Accessible surface: 471.884	Positive charged surface: 244.965	Negative charged surface: 226.919	Volume: 251.625
Hydrophobic surface: 365.735	Hydrophilic surface: 106.149

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:

MMs02287752
NCID-ZINC01647228