MMsINC Database Search


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MMsINC code: MMs02334860

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

O(C)c1ccccc1C(CNC)C

InChI:

InChI=1/C11H17NO/c1-9(8-12-2)10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6666 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.439	SlogP: 2.0181	Reactive groups: 0

Topological Properties
Globularity: 0.164115	Sterimol/B1: 2.22055	Sterimol/B2: 4.60271	Sterimol/B3: 5.3141
Sterimol/B4: 5.4633	Sterimol/L: 11.8111

Surface and Volume Properties
Accessible surface: 419.535	Positive charged surface: 332.804	Negative charged surface: 86.7318	Volume: 200.125
Hydrophobic surface: 376.658	Hydrophilic surface: 42.877

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

MMs02334861
NCID-ZINC01706404