MMsINC Database Search


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MMsINC code: MMs03300232

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O\N=C\CC(C)c1ccccc1

InChI:

InChI=1/C10H13NO/c1-9(7-8-11-12)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3/b11-8+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1799 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.66482	SlogP: 2.6402	Reactive groups: 0

Topological Properties
Globularity: 0.139774	Sterimol/B1: 2.30248	Sterimol/B2: 2.39411	Sterimol/B3: 4.35665
Sterimol/B4: 4.98148	Sterimol/L: 12.9326

Surface and Volume Properties
Accessible surface: 386.151	Positive charged surface: 234.393	Negative charged surface: 151.758	Volume: 176.875
Hydrophobic surface: 269.668	Hydrophilic surface: 116.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.