MMsINC Database Search


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MMsINC code: MMs02854765

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OC(CC(N)c1ccccc1)(C)C

InChI:

InChI=1/C11H17NO/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,10,13H,8,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2227 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.70345	SlogP: 1.9429	Reactive groups: 0

Topological Properties
Globularity: 0.145785	Sterimol/B1: 2.51357	Sterimol/B2: 3.13124	Sterimol/B3: 4.09502
Sterimol/B4: 4.80257	Sterimol/L: 12.3996

Surface and Volume Properties
Accessible surface: 403.118	Positive charged surface: 259.758	Negative charged surface: 143.36	Volume: 197.125
Hydrophobic surface: 293.232	Hydrophilic surface: 109.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02854766
PUBCHEM-ZINC02019111