MMsINC Database Search


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MMsINC code: MMs03379661

Type: Ionized
Formula: C₁₆H₁₁O₃-

SMILES:

O=C1c2c3c(cccc3ccc2)C(CC(=O)[O-])=C1C

InChI:

InChI=1/C16H12O3/c1-9-13(8-14(17)18)11-6-2-4-10-5-3-7-12(15(10)11)16(9)19/h2-7H,8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4389 kcal/mol

Physical Properties
Molecular Weight: 251.261 g/mol	logS: -4.36064	SlogP: 1.9496	Reactive groups: 1

Topological Properties
Globularity: 0.0468526	Sterimol/B1: 2.49278	Sterimol/B2: 2.98619	Sterimol/B3: 3.73311
Sterimol/B4: 7.42161	Sterimol/L: 11.3566

Surface and Volume Properties
Accessible surface: 435.806	Positive charged surface: 212.532	Negative charged surface: 212.438	Volume: 234.75
Hydrophobic surface: 323.283	Hydrophilic surface: 112.523

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:

MMs03379660
PUBCHEM-ZINC05766573