MMsINC Database Search


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MMsINC code: MMs02477511

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O=C(NO)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C13H19NO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(15)14-16/h7-10,16H,2-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4425 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -4.49041	SlogP: 2.92837	Reactive groups: 0

Topological Properties
Globularity: 0.0521942	Sterimol/B1: 2.42195	Sterimol/B2: 2.53828	Sterimol/B3: 4.57301
Sterimol/B4: 4.70298	Sterimol/L: 17.5051

Surface and Volume Properties
Accessible surface: 491.95	Positive charged surface: 320.628	Negative charged surface: 171.323	Volume: 236.25
Hydrophobic surface: 346.309	Hydrophilic surface: 145.641

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.