MMsINC Database Search


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MMsINC code: MMs03926677

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CC(N)Cc1ccccc1)C

InChI:

InChI=1/C10H15NO/c1-12-8-10(11)7-9-5-3-2-4-6-9/h2-6,10H,7-8,11H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8095 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.25391	SlogP: 1.20277	Reactive groups: 0

Topological Properties
Globularity: 0.0657183	Sterimol/B1: 2.38842	Sterimol/B2: 3.55206	Sterimol/B3: 3.65149
Sterimol/B4: 3.66521	Sterimol/L: 13.2959

Surface and Volume Properties
Accessible surface: 393.955	Positive charged surface: 285.59	Negative charged surface: 108.365	Volume: 180.875
Hydrophobic surface: 343.151	Hydrophilic surface: 50.804

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

MMs03926678
SIAL-ZINC04977290