MMsINC Database Search


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MMsINC code: MMs02400982

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O\N=C/C(C)c1ccccc1

InChI:

InChI=1/C9H11NO/c1-8(7-10-11)9-5-3-2-4-6-9/h2-8,11H,1H3/b10-7-/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1783 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.46945	SlogP: 2.2501	Reactive groups: 0

Topological Properties
Globularity: 0.194223	Sterimol/B1: 2.37872	Sterimol/B2: 2.45486	Sterimol/B3: 4.49865
Sterimol/B4: 5.01572	Sterimol/L: 10.6297

Surface and Volume Properties
Accessible surface: 350.508	Positive charged surface: 210.527	Negative charged surface: 139.982	Volume: 157.75
Hydrophobic surface: 242.387	Hydrophilic surface: 108.121

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.