MMsINC Database Search


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MMsINC code: MMs02419320

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O=C(NO)CCCc1ccccc1

InChI:

InChI=1/C10H13NO2/c12-10(11-13)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5899 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.899	SlogP: 1.51467	Reactive groups: 0

Topological Properties
Globularity: 0.0741618	Sterimol/B1: 2.80723	Sterimol/B2: 3.61743	Sterimol/B3: 3.61873
Sterimol/B4: 3.80903	Sterimol/L: 14.3648

Surface and Volume Properties
Accessible surface: 406.004	Positive charged surface: 248.477	Negative charged surface: 157.527	Volume: 182.375
Hydrophobic surface: 278.069	Hydrophilic surface: 127.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.