MMsINC Database Search


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MMsINC code: MMs00288474

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O1CCCC1CNCc1ccccc1O

InChI:

InChI=1/C12H17NO2/c14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11/h1-2,4,6,11,13-14H,3,5,7-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8933 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.45845	SlogP: 1.9272	Reactive groups: 0

Topological Properties
Globularity: 0.066308	Sterimol/B1: 2.47842	Sterimol/B2: 2.95779	Sterimol/B3: 4.16362
Sterimol/B4: 4.69077	Sterimol/L: 14.3706

Surface and Volume Properties
Accessible surface: 448.06	Positive charged surface: 323.49	Negative charged surface: 124.57	Volume: 215.125
Hydrophobic surface: 389.533	Hydrophilic surface: 58.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00288475
ASINEX-ZINC03278079