MMsINC Database Search


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MMsINC code: MMs03521161

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

[O-][N+](Cc1ccccc1C=C)(C)C

InChI:

InChI=1/C11H15NO/c1-4-10-7-5-6-8-11(10)9-12(2,3)13/h4-8H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3415 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.68631	SlogP: 2.6702	Reactive groups: 0

Topological Properties
Globularity: 0.128076	Sterimol/B1: 2.38293	Sterimol/B2: 3.70964	Sterimol/B3: 4.13148
Sterimol/B4: 6.38013	Sterimol/L: 10.6686

Surface and Volume Properties
Accessible surface: 385.104	Positive charged surface: 257.867	Negative charged surface: 127.237	Volume: 192.875
Hydrophobic surface: 324.027	Hydrophilic surface: 61.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.