MMsINC Database Search


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MMsINC code: MMs00112003

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CC)c1ccc(cc1)C(N)C

InChI:

InChI=1/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.785 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.7546	SlogP: 2.2005	Reactive groups: 0

Topological Properties
Globularity: 0.0702862	Sterimol/B1: 3.08011	Sterimol/B2: 3.19045	Sterimol/B3: 3.47385
Sterimol/B4: 4.26726	Sterimol/L: 13.0523

Surface and Volume Properties
Accessible surface: 396.83	Positive charged surface: 273.16	Negative charged surface: 123.67	Volume: 181.75
Hydrophobic surface: 289.886	Hydrophilic surface: 106.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00112004
ASINEX-ZINC00295641