MMsINC Database Search


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MMsINC code: MMs01222323

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1c2c(CCC1=O)cc1CCC(Oc1c2)=O

InChI:

InChI=1/C12H10O4/c13-11-3-1-7-5-8-2-4-12(14)16-10(8)6-9(7)15-11/h5-6H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.106 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.03226	SlogP: 1.38974	Reactive groups: 0

Topological Properties
Globularity: 0.046092	Sterimol/B1: 2.56499	Sterimol/B2: 2.95304	Sterimol/B3: 2.95454
Sterimol/B4: 5.32165	Sterimol/L: 12.2116

Surface and Volume Properties
Accessible surface: 393.915	Positive charged surface: 228.538	Negative charged surface: 165.378	Volume: 193.625
Hydrophobic surface: 267.174	Hydrophilic surface: 126.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.