MMsINC Database Search


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MMsINC code: MMs03927018

Type: Neutral
Formula: C₁₅H₁₁O₅-

SMILES:

O1c2c(CC(=O)[C-]1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H11O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,16-18H,7H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6643 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -2.61407	SlogP: 1.88766	Reactive groups: 0

Topological Properties
Globularity: 0.0234169	Sterimol/B1: 2.16193	Sterimol/B2: 3.10498	Sterimol/B3: 3.14456
Sterimol/B4: 5.44333	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 464.612	Positive charged surface: 268.99	Negative charged surface: 195.622	Volume: 235.75
Hydrophobic surface: 277.651	Hydrophilic surface: 186.961

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.