MMsINC Database Search


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

MMsINC code: MMs00703221

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1c2c(ccc(OCC(=O)NCCCC)c2)C(=CC1=O)C

InChI:

InChI=1/C16H19NO4/c1-3-4-7-17-15(18)10-20-12-5-6-13-11(2)8-16(19)21-14(13)9-12/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.744 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -4.36855	SlogP: 2.304	Reactive groups: 0

Topological Properties
Globularity: 0.00887926	Sterimol/B1: 2.37694	Sterimol/B2: 2.5129	Sterimol/B3: 3.28928
Sterimol/B4: 5.11573	Sterimol/L: 19.6263

Surface and Volume Properties
Accessible surface: 569.811	Positive charged surface: 367.226	Negative charged surface: 202.584	Volume: 281.125
Hydrophobic surface: 419.385	Hydrophilic surface: 150.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.