MMsINC Database Search


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

MMsINC code: MMs01247699

Type: Neutral
Formula: C₁₃H₁₇O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9893 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -4.03834	SlogP: 1.5013	Reactive groups: 0

Topological Properties
Globularity: 0.0945963	Sterimol/B1: 2.61305	Sterimol/B2: 2.68279	Sterimol/B3: 4.74803
Sterimol/B4: 5.01108	Sterimol/L: 14.0008

Surface and Volume Properties
Accessible surface: 457.403	Positive charged surface: 272.996	Negative charged surface: 184.407	Volume: 229.5
Hydrophobic surface: 300.56	Hydrophilic surface: 156.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs01247700
ENAMINE-ZINC02044160