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MMsINC code: MMs02248977

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(C(N)COC)C

InChI:

InChI=1/C12H19NO2/c1-10(12(13)9-14-2)15-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0508 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.66229	SlogP: 1.8318	Reactive groups: 0

Topological Properties
Globularity: 0.108413	Sterimol/B1: 1.98159	Sterimol/B2: 3.2857	Sterimol/B3: 3.75834
Sterimol/B4: 7.61194	Sterimol/L: 12.9042

Surface and Volume Properties
Accessible surface: 465.223	Positive charged surface: 338.001	Negative charged surface: 127.222	Volume: 224.625
Hydrophobic surface: 386.254	Hydrophilic surface: 78.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02248978
NCID-ZINC01594649