MMsINC Database Search


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MMsINC code: MMs03090812

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O1C2C(=C(CO)C1=O)C(O)C1(C(C=CC1=O)C(C2)C)C

InChI:

InChI=1/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1748 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.03581	SlogP: 0.3628	Reactive groups: 1

Topological Properties
Globularity: 0.205485	Sterimol/B1: 2.40046	Sterimol/B2: 3.75431	Sterimol/B3: 3.93419
Sterimol/B4: 7.51516	Sterimol/L: 11.7496

Surface and Volume Properties
Accessible surface: 451.343	Positive charged surface: 273.567	Negative charged surface: 177.776	Volume: 252.125
Hydrophobic surface: 205.186	Hydrophilic surface: 246.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.