MMsINC Database Search


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MMsINC code: MMs02350505

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(C1CC1)c1ccc(NC)cc1

InChI:

InChI=1/C11H13NO/c1-12-10-6-4-9(5-7-10)11(13)8-2-3-8/h4-8,12H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1917 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.79511	SlogP: 2.321	Reactive groups: 0

Topological Properties
Globularity: 0.0347576	Sterimol/B1: 2.17803	Sterimol/B2: 2.75111	Sterimol/B3: 2.83852
Sterimol/B4: 5.25935	Sterimol/L: 13.0111

Surface and Volume Properties
Accessible surface: 400.195	Positive charged surface: 263.381	Negative charged surface: 136.814	Volume: 185.75
Hydrophobic surface: 305.178	Hydrophilic surface: 95.017

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.