MMsINC Database Search


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MMsINC code: MMs02216959

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(N)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9397 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -2.17239	SlogP: 1.02279	Reactive groups: 0

Topological Properties
Globularity: 0.073279	Sterimol/B1: 3.07553	Sterimol/B2: 3.0828	Sterimol/B3: 3.61671
Sterimol/B4: 3.6188	Sterimol/L: 11.7517

Surface and Volume Properties
Accessible surface: 357.526	Positive charged surface: 227.844	Negative charged surface: 129.682	Volume: 155.625
Hydrophobic surface: 252.981	Hydrophilic surface: 104.545

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.