MMsINC Database Search


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

MMsINC code: MMs03281798

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC1(CCCc2c1cccc2)C(C(=O)[O-])(C)C

InChI:

InChI=1/C14H18O3/c1-13(2,12(15)16)14(17)9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8,17H,5,7,9H2,1-2H3,(H,15,16)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7807 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -2.59851	SlogP: 1.29807	Reactive groups: 0

Topological Properties
Globularity: 0.221408	Sterimol/B1: 2.04004	Sterimol/B2: 4.17182	Sterimol/B3: 5.39403
Sterimol/B4: 5.79842	Sterimol/L: 11.2467

Surface and Volume Properties
Accessible surface: 416.19	Positive charged surface: 247.559	Negative charged surface: 168.631	Volume: 231.25
Hydrophobic surface: 311.016	Hydrophilic surface: 105.174

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

MMs03281797
PUBCHEM-ZINC05481348