MMsINC Database Search


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MMsINC code: MMs02264349

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3418 kcal/mol

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

Topological Properties
Globularity: 0.114564	Sterimol/B1: 2.18852	Sterimol/B2: 3.55871	Sterimol/B3: 3.66586
Sterimol/B4: 4.1198	Sterimol/L: 12.3994

Surface and Volume Properties
Accessible surface: 377.321	Positive charged surface: 241.111	Negative charged surface: 136.21	Volume: 179.75
Hydrophobic surface: 281.813	Hydrophilic surface: 95.508

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

MMs02264350
NCID-ZINC01614512