MMsINC Database Search


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MMsINC code: MMs02216611

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1c2c(-c3c(C1=O)c(O)cc(O)c3)c(cc(O)c2)C

InChI:

InChI=1/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.045 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.07963	SlogP: 2.31142	Reactive groups: 0

Topological Properties
Globularity: 0.0429694	Sterimol/B1: 2.23696	Sterimol/B2: 2.56702	Sterimol/B3: 3.33427
Sterimol/B4: 7.5763	Sterimol/L: 12.7111

Surface and Volume Properties
Accessible surface: 433.187	Positive charged surface: 252.367	Negative charged surface: 172.867	Volume: 220.625
Hydrophobic surface: 230.314	Hydrophilic surface: 202.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.