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MMsINC code: MMs02827130

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CC(CN)c1ccccc1)CC

InChI:

InChI=1/C12H17NO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1257 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.60313	SlogP: 1.6821	Reactive groups: 1

Topological Properties
Globularity: 0.164214	Sterimol/B1: 3.39072	Sterimol/B2: 4.12957	Sterimol/B3: 5.28202
Sterimol/B4: 5.62825	Sterimol/L: 11.7325

Surface and Volume Properties
Accessible surface: 451.847	Positive charged surface: 324.413	Negative charged surface: 127.434	Volume: 216.5
Hydrophobic surface: 341.304	Hydrophilic surface: 110.543

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

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Ions/Tautomers related molecules

MMs02827131
PUBCHEM-ZINC01853566