MMsINC Database Search


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MMsINC code: MMs03089478

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O(C)c1c2c(cc(O)c1)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:

InChI=1/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8584 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.6854	SlogP: 2.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0169105	Sterimol/B1: 2.28633	Sterimol/B2: 2.7663	Sterimol/B3: 4.23061
Sterimol/B4: 5.27951	Sterimol/L: 13.6628

Surface and Volume Properties
Accessible surface: 483.002	Positive charged surface: 318.318	Negative charged surface: 164.683	Volume: 252.375
Hydrophobic surface: 323.001	Hydrophilic surface: 160.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.