MMsINC Database Search


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

MMsINC code: MMs02857740

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3847 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -3.83274	SlogP: 2.8139	Reactive groups: 0

Topological Properties
Globularity: 0.118418	Sterimol/B1: 2.5455	Sterimol/B2: 4.18905	Sterimol/B3: 4.64794
Sterimol/B4: 4.65016	Sterimol/L: 12.0978

Surface and Volume Properties
Accessible surface: 394.493	Positive charged surface: 220.106	Negative charged surface: 174.387	Volume: 186.125
Hydrophobic surface: 233.204	Hydrophilic surface: 161.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.