MMsINC Database Search


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

MMsINC code: MMs01741289

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C)c1ccc(N(O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H15NO3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3168 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.90935	SlogP: 3.2311	Reactive groups: 0

Topological Properties
Globularity: 0.0843919	Sterimol/B1: 2.1969	Sterimol/B2: 3.41992	Sterimol/B3: 4.23861
Sterimol/B4: 6.53565	Sterimol/L: 15.5813

Surface and Volume Properties
Accessible surface: 484.252	Positive charged surface: 337.2	Negative charged surface: 147.052	Volume: 241.5
Hydrophobic surface: 419.715	Hydrophilic surface: 64.537

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.