MMsINC Database Search


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MMsINC code: MMs00479170

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1C2=C(C=C(CC(O)C)C1=O)C(Oc1c2cccc1)=O

InChI:

InChI=1/C15H12O5/c1-8(16)6-9-7-11-13(20-14(9)17)10-4-2-3-5-12(10)19-15(11)18/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0921 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -4.24536	SlogP: 1.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0360049	Sterimol/B1: 2.61382	Sterimol/B2: 3.41985	Sterimol/B3: 4.00641
Sterimol/B4: 4.87733	Sterimol/L: 15.1485

Surface and Volume Properties
Accessible surface: 474.839	Positive charged surface: 277.839	Negative charged surface: 197	Volume: 241.25
Hydrophobic surface: 311.556	Hydrophilic surface: 163.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.