MMsINC Database Search


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MMsINC code: MMs02215260

Type: Neutral
Formula: C₁₁H₁₇NO₃

SMILES:

OCC[N+]([O-])(Cc1ccccc1)CCO

InChI:

InChI=1/C11H17NO3/c13-8-6-12(15,7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -1.18454	SlogP: 0.7522	Reactive groups: 0

Topological Properties
Globularity: 0.143229	Sterimol/B1: 2.65386	Sterimol/B2: 3.59662	Sterimol/B3: 4.03413
Sterimol/B4: 4.7493	Sterimol/L: 12.2399

Surface and Volume Properties
Accessible surface: 404.983	Positive charged surface: 300.157	Negative charged surface: 104.825	Volume: 210
Hydrophobic surface: 307.979	Hydrophilic surface: 97.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.