MMsINC Database Search


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MMsINC code: MMs00023861

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(N)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3285 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -2.62614	SlogP: 1.34787	Reactive groups: 0

Topological Properties
Globularity: 0.0543369	Sterimol/B1: 2.06666	Sterimol/B2: 3.32724	Sterimol/B3: 3.43095
Sterimol/B4: 4.14103	Sterimol/L: 11.9731

Surface and Volume Properties
Accessible surface: 346.881	Positive charged surface: 211.407	Negative charged surface: 135.473	Volume: 155.5
Hydrophobic surface: 220.306	Hydrophilic surface: 126.575

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.