MMsINC Database Search


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MMsINC code: MMs02264351

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OC(C(N)CC)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-10,12H,2,11H2,1H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.225 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.37624	SlogP: 1.5528	Reactive groups: 0

Topological Properties
Globularity: 0.124684	Sterimol/B1: 2.28595	Sterimol/B2: 3.51762	Sterimol/B3: 3.90083
Sterimol/B4: 4.438	Sterimol/L: 12.386

Surface and Volume Properties
Accessible surface: 374.684	Positive charged surface: 239.197	Negative charged surface: 135.487	Volume: 179.625
Hydrophobic surface: 284.8	Hydrophilic surface: 89.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02264352
NCID-ZINC01614513