MMsINC Database Search


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

MMsINC code: MMs00503759

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c2c(ccc1C(=O)C1CCCCC1C(O)=O)cccc2

InChI:

InChI=1/C18H18O4/c19-16-12-6-2-1-5-11(12)9-10-15(16)17(20)13-7-3-4-8-14(13)18(21)22/h1-2,5-6,9-10,13-14,19H,3-4,7-8H2,(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7301 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.29734	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0847702	Sterimol/B1: 2.97091	Sterimol/B2: 3.53578	Sterimol/B3: 3.93637
Sterimol/B4: 5.5123	Sterimol/L: 15.0924

Surface and Volume Properties
Accessible surface: 512.629	Positive charged surface: 311.699	Negative charged surface: 189.859	Volume: 282.5
Hydrophobic surface: 384.152	Hydrophilic surface: 128.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00503760
CHEMBLOCK-ZINC00268998