MMsINC Database Search


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

MMsINC code: MMs02521516

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)C)c1ccc(cc1)CCC(OC(=O)C)C

InChI:

InChI=1/C14H18O4/c1-10(17-11(2)15)4-5-13-6-8-14(9-7-13)18-12(3)16/h6-10H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2148 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.71794	SlogP: 2.49607	Reactive groups: 0

Topological Properties
Globularity: 0.0482822	Sterimol/B1: 2.50303	Sterimol/B2: 2.52559	Sterimol/B3: 4.16947
Sterimol/B4: 6.20741	Sterimol/L: 16.6507

Surface and Volume Properties
Accessible surface: 525.72	Positive charged surface: 320.307	Negative charged surface: 205.413	Volume: 252.875
Hydrophobic surface: 423.599	Hydrophilic surface: 102.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.