MMsINC Database Search


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MMsINC code: MMs01088530

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=CNC(C)c1ccccc1

InChI:

InChI=1/C9H11NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9941 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.7545	SlogP: 1.5891	Reactive groups: 0

Topological Properties
Globularity: 0.167772	Sterimol/B1: 2.14256	Sterimol/B2: 2.82031	Sterimol/B3: 4.40119
Sterimol/B4: 4.52366	Sterimol/L: 10.9653

Surface and Volume Properties
Accessible surface: 354.241	Positive charged surface: 216.049	Negative charged surface: 138.191	Volume: 156.75
Hydrophobic surface: 258.71	Hydrophilic surface: 95.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.