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MMsINC code: MMs00054414

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(CNCc1ccccc1)C)C

InChI:

InChI=1/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6774 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.61724	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0592798	Sterimol/B1: 1.97349	Sterimol/B2: 2.30951	Sterimol/B3: 4.05157
Sterimol/B4: 5.30746	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 465.681	Positive charged surface: 329.274	Negative charged surface: 136.407	Volume: 219.625
Hydrophobic surface: 395.188	Hydrophilic surface: 70.493

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

MMs00054415
APOLLO-ZINC02568863