MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00702378

Type: Ionized
Formula: C₁₄H₁₉O₄-

SMILES:

OC(=O)C1C\C(\CCC1C(=O)[O-])=C\CC=C(C)C

InChI:

InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-1/b10-5+/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4532 kcal/mol

Physical Properties
Molecular Weight: 251.302 g/mol	logS: -2.59169	SlogP: 1.5199	Reactive groups: 0

Topological Properties
Globularity: 0.0896147	Sterimol/B1: 2.44767	Sterimol/B2: 3.68712	Sterimol/B3: 4.52872
Sterimol/B4: 5.10447	Sterimol/L: 14.8825

Surface and Volume Properties
Accessible surface: 490.362	Positive charged surface: 311.893	Negative charged surface: 178.468	Volume: 250.5
Hydrophobic surface: 319.568	Hydrophilic surface: 170.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00702377
CHEMBRIDGE-ZINC02100009