MMsINC Database Search


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MMsINC code: MMs02371609

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C=C(C=CC1=O)C(OCc1ccccc1)=O

InChI:

InChI=1/C13H10O4/c14-12-7-6-11(9-16-12)13(15)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.52 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.43181	SlogP: 1.9931	Reactive groups: 0

Topological Properties
Globularity: 0.0806816	Sterimol/B1: 3.25819	Sterimol/B2: 3.61703	Sterimol/B3: 3.62072
Sterimol/B4: 5.18132	Sterimol/L: 14.614

Surface and Volume Properties
Accessible surface: 450.234	Positive charged surface: 222.045	Negative charged surface: 228.189	Volume: 214.25
Hydrophobic surface: 337.921	Hydrophilic surface: 112.313

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.