MMsINC Database Search


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MMsINC code: MMs03784131

Type: Ionized
Formula: C₁₆H₁₁O₅-

SMILES:

Oc1c2c(Cc3c(C2=O)c(O)ccc3)ccc1CC(=O)[O-]

InChI:

InChI=1/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6696 kcal/mol

Physical Properties
Molecular Weight: 283.259 g/mol	logS: -3.49599	SlogP: 0.52534	Reactive groups: 0

Topological Properties
Globularity: 0.0196077	Sterimol/B1: 2.9605	Sterimol/B2: 2.99972	Sterimol/B3: 4.39283
Sterimol/B4: 4.94339	Sterimol/L: 14.9046

Surface and Volume Properties
Accessible surface: 459.997	Positive charged surface: 239.93	Negative charged surface: 220.066	Volume: 244.875
Hydrophobic surface: 299.441	Hydrophilic surface: 160.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03784130
PUBCHEM-ZINC06528316