MMsINC Database Search


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

MMsINC code: MMs02216588

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)C)C1=C(CC(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H16O4/c1-9(2)8-13-14(18)11-6-4-5-7-12(11)15(19)16(13)20-10(3)17/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4391 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.60152	SlogP: 2.9289	Reactive groups: 1

Topological Properties
Globularity: 0.0969755	Sterimol/B1: 2.14174	Sterimol/B2: 3.10859	Sterimol/B3: 3.89807
Sterimol/B4: 8.37456	Sterimol/L: 12.8987

Surface and Volume Properties
Accessible surface: 491.979	Positive charged surface: 277.649	Negative charged surface: 214.33	Volume: 261.25
Hydrophobic surface: 365.449	Hydrophilic surface: 126.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.