MMsINC Database Search


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MMsINC code: MMs03507090

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(c1cc(ccc1O)C(C(O)=O)C)c1ccccc1

InChI:

InChI=1/C15H14O4/c1-10(15(17)18)11-7-8-13(16)14(9-11)19-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4553 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.03828	SlogP: 3.3726	Reactive groups: 0

Topological Properties
Globularity: 0.173203	Sterimol/B1: 2.33615	Sterimol/B2: 3.23723	Sterimol/B3: 5.23589
Sterimol/B4: 6.98588	Sterimol/L: 11.7055

Surface and Volume Properties
Accessible surface: 486.153	Positive charged surface: 294.817	Negative charged surface: 191.336	Volume: 244.5
Hydrophobic surface: 331.289	Hydrophilic surface: 154.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03507091
PUBCHEM-ZINC06037091