MMsINC Database Search


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MMsINC code: MMs00787686

Type: Ionized
Formula: C₁₅H₁₇O₄-

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)/p-1/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.386 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -3.43999	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.168733	Sterimol/B1: 2.91294	Sterimol/B2: 3.29789	Sterimol/B3: 4.96658
Sterimol/B4: 6.2679	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 480.154	Positive charged surface: 293.21	Negative charged surface: 186.944	Volume: 254.125
Hydrophobic surface: 372.266	Hydrophilic surface: 107.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00787685
CHEMBRIDGE-ZINC04807469