MMsINC Database Search


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

MMsINC code: MMs01975729

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2c(CN(C1)Cc1ccccc1)c(O)c(cc2)C(=O)C

InChI:

InChI=1/C17H17NO3/c1-12(19)14-7-8-16-15(17(14)20)10-18(11-21-16)9-13-5-3-2-4-6-13/h2-8,20H,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4605 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.87927	SlogP: 3.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0609504	Sterimol/B1: 3.486	Sterimol/B2: 3.87853	Sterimol/B3: 4.20595
Sterimol/B4: 4.23734	Sterimol/L: 16.6303

Surface and Volume Properties
Accessible surface: 516.038	Positive charged surface: 324.448	Negative charged surface: 191.59	Volume: 274
Hydrophobic surface: 412.92	Hydrophilic surface: 103.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.