MMsINC Database Search


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

MMsINC code: MMs00139053

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

o1cccc1Cn1c2c(cc(OC)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C17H17NO3/c1-11-17(12(2)19)15-9-13(20-3)6-7-16(15)18(11)10-14-5-4-8-21-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3093 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.7643	SlogP: 4.06862	Reactive groups: 0

Topological Properties
Globularity: 0.114633	Sterimol/B1: 2.82882	Sterimol/B2: 3.69729	Sterimol/B3: 4.20723
Sterimol/B4: 7.27236	Sterimol/L: 13.9403

Surface and Volume Properties
Accessible surface: 512.704	Positive charged surface: 303.538	Negative charged surface: 203.63	Volume: 278.625
Hydrophobic surface: 449.282	Hydrophilic surface: 63.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.