MMsINC Database Search


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MMsINC code: MMs00043444

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)C(OCC)=O

InChI:

InChI=1/C12H10O5/c1-2-16-12(15)9-6-11(14)17-10-5-7(13)3-4-8(9)10/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2584 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.15402	SlogP: 1.2577	Reactive groups: 0

Topological Properties
Globularity: 0.0190644	Sterimol/B1: 2.4114	Sterimol/B2: 2.49439	Sterimol/B3: 3.541
Sterimol/B4: 6.90203	Sterimol/L: 12.1906

Surface and Volume Properties
Accessible surface: 421.906	Positive charged surface: 243.61	Negative charged surface: 178.296	Volume: 206
Hydrophobic surface: 246.194	Hydrophilic surface: 175.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.