MMsINC Database Search


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MMsINC code: MMs02279406

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(CC)c1ccccc1N

InChI:

InChI=1/C9H11NO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5384 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.6198	SlogP: 1.8615	Reactive groups: 0

Topological Properties
Globularity: 0.0242112	Sterimol/B1: 2.4259	Sterimol/B2: 2.47079	Sterimol/B3: 4.23918
Sterimol/B4: 4.31796	Sterimol/L: 11.3203

Surface and Volume Properties
Accessible surface: 344.045	Positive charged surface: 225.836	Negative charged surface: 118.209	Volume: 155
Hydrophobic surface: 249.3	Hydrophilic surface: 94.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.