MMsINC Database Search


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

MMsINC code: MMs02658515

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1cc2c(cc1OC)CC[N+]([O-])=C2c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-20-15-10-13-8-9-18(19)17(12-6-4-3-5-7-12)14(13)11-16(15)21-2/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.64 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.17038	SlogP: 2.60757	Reactive groups: 0

Topological Properties
Globularity: 0.0657981	Sterimol/B1: 3.10527	Sterimol/B2: 3.29586	Sterimol/B3: 5.48279
Sterimol/B4: 6.39759	Sterimol/L: 14.5308

Surface and Volume Properties
Accessible surface: 509.21	Positive charged surface: 352.177	Negative charged surface: 157.032	Volume: 273.875
Hydrophobic surface: 463.423	Hydrophilic surface: 45.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.