MMsINC Database Search


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

MMsINC code: MMs02275565

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

OC=1CCCC(=O)C=1CC1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C15H20O4/c1-15(2)7-13(18)10(14(19)8-15)6-9-11(16)4-3-5-12(9)17/h10,16H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1064 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.67182	SlogP: 2.516	Reactive groups: 1

Topological Properties
Globularity: 0.10735	Sterimol/B1: 2.67517	Sterimol/B2: 2.81851	Sterimol/B3: 4.48284
Sterimol/B4: 5.95992	Sterimol/L: 13.3215

Surface and Volume Properties
Accessible surface: 460.44	Positive charged surface: 291.57	Negative charged surface: 168.87	Volume: 255.125
Hydrophobic surface: 303.079	Hydrophilic surface: 157.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02275566
NCID-ZINC01630308