MMsINC Database Search


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MMsINC code: MMs00047640

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(C(N)c1ccccc1)C

InChI:

InChI=1/C9H11NO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,10H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5963 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.38851	SlogP: 1.3709	Reactive groups: 0

Topological Properties
Globularity: 0.210321	Sterimol/B1: 2.36303	Sterimol/B2: 2.40721	Sterimol/B3: 3.81911
Sterimol/B4: 5.22006	Sterimol/L: 10.0003

Surface and Volume Properties
Accessible surface: 343.033	Positive charged surface: 201.464	Negative charged surface: 141.569	Volume: 157.375
Hydrophobic surface: 256.936	Hydrophilic surface: 86.097

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.