MMsINC Database Search


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MMsINC code: MMs00012650

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OCCNC(C)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.881 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.25005	SlogP: 1.425	Reactive groups: 0

Topological Properties
Globularity: 0.13878	Sterimol/B1: 2.25528	Sterimol/B2: 2.30439	Sterimol/B3: 4.41611
Sterimol/B4: 5.57885	Sterimol/L: 12.0588

Surface and Volume Properties
Accessible surface: 397.118	Positive charged surface: 274.86	Negative charged surface: 122.258	Volume: 180.625
Hydrophobic surface: 315.128	Hydrophilic surface: 81.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00012651
ACROSORGANICS-ZINC02039618