MMsINC Database Search


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MMsINC code: MMs01784071

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

O1C(CC(CC1C)=C)c1ccccc1OCC(=O)[O-]

InChI:

InChI=1/C15H18O4/c1-10-7-11(2)19-14(8-10)12-5-3-4-6-13(12)18-9-15(16)17/h3-6,11,14H,1,7-9H2,2H3,(H,16,17)/p-1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9134 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -2.86691	SlogP: 1.707	Reactive groups: 0

Topological Properties
Globularity: 0.101565	Sterimol/B1: 2.3872	Sterimol/B2: 4.16506	Sterimol/B3: 4.2833
Sterimol/B4: 6.9819	Sterimol/L: 12.0381

Surface and Volume Properties
Accessible surface: 477.665	Positive charged surface: 288.158	Negative charged surface: 189.507	Volume: 258.25
Hydrophobic surface: 336.402	Hydrophilic surface: 141.263

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

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:

MMs01784070
IBS-ZINC02097822