MMsINC Database Search


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MMsINC code: MMs00787685

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(\C(=C\C(O)=O)\C1(O)CCCCC1)c1ccccc1

InChI:

InChI=1/C15H18O4/c16-14(17)11-13(15(18)9-5-2-6-10-15)19-12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,5-6,9-10H2,(H,16,17)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5612 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.17954	SlogP: 2.7291	Reactive groups: 0

Topological Properties
Globularity: 0.199251	Sterimol/B1: 2.097	Sterimol/B2: 3.28506	Sterimol/B3: 4.52294
Sterimol/B4: 7.77881	Sterimol/L: 12.6324

Surface and Volume Properties
Accessible surface: 467.935	Positive charged surface: 300.008	Negative charged surface: 167.927	Volume: 252.25
Hydrophobic surface: 366.557	Hydrophilic surface: 101.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00787686
CHEMBRIDGE-ZINC04807469