MMsINC Database Search


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MMsINC code: MMs01771913

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

o1c(ccc1C)C(CCC(=O)[O-])(C)c1oc(cc1)C

InChI:

InChI=1/C15H18O4/c1-10-4-6-12(18-10)15(3,9-8-14(16)17)13-7-5-11(2)19-13/h4-7H,8-9H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2162 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -3.73404	SlogP: 2.32554	Reactive groups: 0

Topological Properties
Globularity: 0.231166	Sterimol/B1: 2.4353	Sterimol/B2: 2.86448	Sterimol/B3: 5.51009
Sterimol/B4: 8.22977	Sterimol/L: 13.0333

Surface and Volume Properties
Accessible surface: 508.585	Positive charged surface: 288.476	Negative charged surface: 220.109	Volume: 260.875
Hydrophobic surface: 399.385	Hydrophilic surface: 109.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01771912
IBS-ZINC01736332