MMsINC Database Search


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MMsINC code: MMs02823936

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C10H13NO/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0738 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -3.14136	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.101527	Sterimol/B1: 2.37431	Sterimol/B2: 2.97356	Sterimol/B3: 4.30772
Sterimol/B4: 4.87422	Sterimol/L: 11.784

Surface and Volume Properties
Accessible surface: 372.156	Positive charged surface: 232.428	Negative charged surface: 139.728	Volume: 172
Hydrophobic surface: 225.657	Hydrophilic surface: 146.499

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.