MMsINC Database Search


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MMsINC code: MMs03376730

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

[O-][N+](C(C)c1ccccc1)(C)C

InChI:

InChI=1/C10H15NO/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8975 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.91683	SlogP: 2.4173	Reactive groups: 0

Topological Properties
Globularity: 0.252479	Sterimol/B1: 2.16109	Sterimol/B2: 3.63477	Sterimol/B3: 3.9286
Sterimol/B4: 5.90094	Sterimol/L: 10.9793

Surface and Volume Properties
Accessible surface: 369.045	Positive charged surface: 254.502	Negative charged surface: 114.543	Volume: 180.625
Hydrophobic surface: 330.71	Hydrophilic surface: 38.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.