MMsINC Database Search


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MMsINC code: MMs03911936

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCC(NC(=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3912 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.65568	SlogP: 0.7972	Reactive groups: 0

Topological Properties
Globularity: 0.060147	Sterimol/B1: 2.24197	Sterimol/B2: 2.70586	Sterimol/B3: 4.15449
Sterimol/B4: 5.05139	Sterimol/L: 12.2796

Surface and Volume Properties
Accessible surface: 399.075	Positive charged surface: 256.362	Negative charged surface: 142.713	Volume: 181.25
Hydrophobic surface: 298.146	Hydrophilic surface: 100.929

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.