MMsINC Database Search


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MMsINC code: MMs02275801

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/C(C(O)=O)=C1CCCC1)\C(OC)=O

InChI:

InChI=1/C18H20O5/c1-22-14-9-7-12(8-10-14)11-15(18(21)23-2)16(17(19)20)13-5-3-4-6-13/h7-11H,3-6H2,1-2H3,(H,19,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3447 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.42326	SlogP: 3.2068	Reactive groups: 0

Topological Properties
Globularity: 0.258672	Sterimol/B1: 2.96227	Sterimol/B2: 3.66137	Sterimol/B3: 5.54127
Sterimol/B4: 6.64066	Sterimol/L: 15.1566

Surface and Volume Properties
Accessible surface: 544.461	Positive charged surface: 397.517	Negative charged surface: 146.944	Volume: 302.75
Hydrophobic surface: 432.085	Hydrophilic surface: 112.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02275802
NCID-ZINC01630589