MMsINC Database Search


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MMsINC code: MMs00047199

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(c1cc(ccc1OC)\C=C\C(O)=O)C1CCCC1

InChI:

InChI=1/C15H18O4/c1-18-13-8-6-11(7-9-15(16)17)10-14(13)19-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4802 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.91678	SlogP: 3.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0486181	Sterimol/B1: 2.32062	Sterimol/B2: 3.1207	Sterimol/B3: 3.64738
Sterimol/B4: 9.908	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 522.677	Positive charged surface: 354.782	Negative charged surface: 167.895	Volume: 258
Hydrophobic surface: 406.77	Hydrophilic surface: 115.907

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

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Ions/Tautomers related molecules

MMs00047200
APOLLO-ZINC00163511