MMsINC Database Search


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MMsINC code: MMs02487360

Type: Ionized
Formula: C₁₆H₉O₅-

SMILES:

Oc1c2c(ccc1CC(=O)[O-])C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H10O5/c17-12(18)7-8-5-6-11-13(14(8)19)16(21)10-4-2-1-3-9(10)15(11)20/h1-6,19H,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1026 kcal/mol

Physical Properties
Molecular Weight: 281.243 g/mol	logS: -3.81437	SlogP: 0.45997	Reactive groups: 0

Topological Properties
Globularity: 0.020446	Sterimol/B1: 2.9268	Sterimol/B2: 3.52636	Sterimol/B3: 4.16482
Sterimol/B4: 4.60855	Sterimol/L: 14.7662

Surface and Volume Properties
Accessible surface: 454.369	Positive charged surface: 216.032	Negative charged surface: 238.337	Volume: 240.625
Hydrophobic surface: 275.942	Hydrophilic surface: 178.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02487359
NCID-ZINC05706634