MMsINC Database Search


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MMsINC code: MMs02864336

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(CC)c1ccccc1CC(NO)C

InChI:

InChI=1/C11H17NO2/c1-3-14-11-7-5-4-6-10(11)8-9(2)12-13/h4-7,9,12-13H,3,8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9117 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.61946	SlogP: 1.99507	Reactive groups: 0

Topological Properties
Globularity: 0.0934339	Sterimol/B1: 2.35358	Sterimol/B2: 3.06817	Sterimol/B3: 3.15428
Sterimol/B4: 7.77865	Sterimol/L: 11.6477

Surface and Volume Properties
Accessible surface: 428.349	Positive charged surface: 298.986	Negative charged surface: 129.363	Volume: 206.25
Hydrophobic surface: 314.443	Hydrophilic surface: 113.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.