MMsINC Database Search


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MMsINC code: MMs03521162

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

[O-][N+](Cc1ccccc1)(CC#C)C

InChI:

InChI=1/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5483 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.50827	SlogP: 2.03061	Reactive groups: 0

Topological Properties
Globularity: 0.131638	Sterimol/B1: 2.54642	Sterimol/B2: 2.96852	Sterimol/B3: 3.77944
Sterimol/B4: 4.90132	Sterimol/L: 12.7617

Surface and Volume Properties
Accessible surface: 387.136	Positive charged surface: 221.845	Negative charged surface: 165.291	Volume: 189.375
Hydrophobic surface: 340.317	Hydrophilic surface: 46.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.