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ALFAAESAR-ZINC02567338

MMsINC code: MMs00023881

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(C)c1cc(ccc1)C(N)C

InChI:

InChI=1/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9959 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.42739	SlogP: 1.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0985227	Sterimol/B1: 2.04598	Sterimol/B2: 2.68789	Sterimol/B3: 4.33502
Sterimol/B4: 5.05053	Sterimol/L: 11.4905

Surface and Volume Properties
Accessible surface: 367.385	Positive charged surface: 268.694	Negative charged surface: 98.6905	Volume: 162.5
Hydrophobic surface: 279.575	Hydrophilic surface: 87.81

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

MMs00023882
ALFAAESAR-ZINC02567338