MMsINC Database Search


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

MMsINC code: MMs02369925

Type: Ionized
Formula: C₁₄H₁₉O₃-

SMILES:

O=C1C=C2CC(CCC2(CC1C(=O)[O-])C)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)4-5-14(3)8-10(12(16)17)11(15)6-9(14)7-13/h6,10H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3131 kcal/mol

Physical Properties
Molecular Weight: 235.303 g/mol	logS: -4.30614	SlogP: 1.4681	Reactive groups: 1

Topological Properties
Globularity: 0.227191	Sterimol/B1: 2.78145	Sterimol/B2: 4.04251	Sterimol/B3: 4.32929
Sterimol/B4: 4.65608	Sterimol/L: 12.0806

Surface and Volume Properties
Accessible surface: 420.396	Positive charged surface: 259.148	Negative charged surface: 161.248	Volume: 236
Hydrophobic surface: 264.961	Hydrophilic surface: 155.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02369924
NCID-ZINC01766591