MMsINC Database Search


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MMsINC code: MMs01902618

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O(C)c1c(C(O)=O)c(ccc1OC)\C=C\C(=O)C1CC1

InChI:

InChI=1/C15H16O5/c1-19-12-8-6-10(5-7-11(16)9-3-4-9)13(15(17)18)14(12)20-2/h5-9H,3-4H2,1-2H3,(H,17,18)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9226 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -2.57463	SlogP: 2.3943	Reactive groups: 1

Topological Properties
Globularity: 0.0331549	Sterimol/B1: 2.01813	Sterimol/B2: 3.06659	Sterimol/B3: 3.41739
Sterimol/B4: 8.27591	Sterimol/L: 14.78

Surface and Volume Properties
Accessible surface: 528.605	Positive charged surface: 345.823	Negative charged surface: 182.782	Volume: 261.25
Hydrophobic surface: 362.288	Hydrophilic surface: 166.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01902619
IBS-ZINC04863036