MMsINC Database Search


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MMsINC code: MMs00854061

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8345 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -4.92619	SlogP: 1.61472	Reactive groups: 0

Topological Properties
Globularity: 0.0620233	Sterimol/B1: 2.18975	Sterimol/B2: 3.45558	Sterimol/B3: 3.81982
Sterimol/B4: 8.34326	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 527.343	Positive charged surface: 302.206	Negative charged surface: 225.137	Volume: 274.25
Hydrophobic surface: 338.404	Hydrophilic surface: 188.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00854060
CHEMDIV-ZINC00489189