MMsINC Database Search


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MMsINC code: MMs03365840

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

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

InChI:

InChI=1/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11-,12+,14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.685 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -2.49144	SlogP: 1.897	Reactive groups: 1

Topological Properties
Globularity: 0.546788	Sterimol/B1: 2.60402	Sterimol/B2: 4.49726	Sterimol/B3: 6.39751
Sterimol/B4: 6.48143	Sterimol/L: 11.3463

Surface and Volume Properties
Accessible surface: 480.597	Positive charged surface: 280.279	Negative charged surface: 200.318	Volume: 285.625
Hydrophobic surface: 298.268	Hydrophilic surface: 182.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.