MMsINC Database Search


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MMsINC code: MMs02216757

Type: Ionized
Formula: C₁₈H₁₁O₄-

SMILES:

Oc1c2c(ccc1C(=O)c1ccccc1C(=O)[O-])cccc2

InChI:

InChI=1/C18H12O4/c19-16-12-6-2-1-5-11(12)9-10-15(16)17(20)13-7-3-4-8-14(13)18(21)22/h1-10,19H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0585 kcal/mol

Physical Properties
Molecular Weight: 291.282 g/mol	logS: -5.20347	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.113202	Sterimol/B1: 3.28515	Sterimol/B2: 4.26061	Sterimol/B3: 4.90149
Sterimol/B4: 5.18684	Sterimol/L: 14.8445

Surface and Volume Properties
Accessible surface: 492.232	Positive charged surface: 228.643	Negative charged surface: 253.231	Volume: 267.375
Hydrophobic surface: 368.586	Hydrophilic surface: 123.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02216756
NCID-ZINC00406170