MMsINC Database Search


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

MMsINC code: MMs02376660

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1c2c(cc(N)c(OC)c2)C(=CC1=O)C

InChI:

InChI=1/C11H11NO3/c1-6-3-11(13)15-9-5-10(14-2)8(12)4-7(6)9/h3-5H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2205 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.87266	SlogP: 1.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0166801	Sterimol/B1: 2.37714	Sterimol/B2: 2.37888	Sterimol/B3: 3.55711
Sterimol/B4: 6.46535	Sterimol/L: 12.2623

Surface and Volume Properties
Accessible surface: 395.444	Positive charged surface: 264.225	Negative charged surface: 131.219	Volume: 191.5
Hydrophobic surface: 266.144	Hydrophilic surface: 129.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.