MMsINC Database Search


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MMsINC code: MMs03248289

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\COC(=O)CC(C)C

InChI:

InChI=1/C17H24O5/c1-12(2)9-16(18)22-8-6-7-13-10-14(19-3)17(21-5)15(11-13)20-4/h6-7,10-12H,8-9H2,1-5H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.81 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -3.66314	SlogP: 3.3149	Reactive groups: 1

Topological Properties
Globularity: 0.0235907	Sterimol/B1: 2.84463	Sterimol/B2: 3.88601	Sterimol/B3: 3.98677
Sterimol/B4: 7.42297	Sterimol/L: 19.1371

Surface and Volume Properties
Accessible surface: 627.195	Positive charged surface: 490.944	Negative charged surface: 136.251	Volume: 312.625
Hydrophobic surface: 514.643	Hydrophilic surface: 112.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.