MMsINC Database Search


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MMsINC code: MMs03280146

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCC)C(CC)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-11(12(14)13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5187 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.63668	SlogP: 2.3163	Reactive groups: 0

Topological Properties
Globularity: 0.12598	Sterimol/B1: 2.30032	Sterimol/B2: 3.26226	Sterimol/B3: 4.00892
Sterimol/B4: 6.21	Sterimol/L: 13.3392

Surface and Volume Properties
Accessible surface: 434.096	Positive charged surface: 293.585	Negative charged surface: 140.511	Volume: 211.125
Hydrophobic surface: 357.502	Hydrophilic surface: 76.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.