MMsINC Database Search


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MMsINC code: MMs02419322

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O=C(NO)CCCCc1ccccc1

InChI:

InChI=1/C11H15NO2/c13-11(12-14)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.495 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.41422	SlogP: 1.90477	Reactive groups: 0

Topological Properties
Globularity: 0.0609104	Sterimol/B1: 2.20517	Sterimol/B2: 3.61744	Sterimol/B3: 3.61862
Sterimol/B4: 3.88359	Sterimol/L: 15.6576

Surface and Volume Properties
Accessible surface: 436.579	Positive charged surface: 276.982	Negative charged surface: 159.596	Volume: 199.25
Hydrophobic surface: 308.434	Hydrophilic surface: 128.145

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.