MMsINC Database Search


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MMsINC code: MMs00112194

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O=C(NO)C(Cc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-8(10(12)11-13)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1472 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.58555	SlogP: 1.37057	Reactive groups: 0

Topological Properties
Globularity: 0.093371	Sterimol/B1: 2.17631	Sterimol/B2: 2.28368	Sterimol/B3: 3.82642
Sterimol/B4: 5.15286	Sterimol/L: 13.2306

Surface and Volume Properties
Accessible surface: 380.925	Positive charged surface: 224.28	Negative charged surface: 156.645	Volume: 179.25
Hydrophobic surface: 246.965	Hydrophilic surface: 133.96

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