MMsINC Database Search


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MMsINC code: MMs02560970

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O(C)c1ccccc1-n1cccc1

InChI:

InChI=1/C11H11NO/c1-13-11-7-3-2-6-10(11)12-8-4-5-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2909 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.59635	SlogP: 2.4859	Reactive groups: 0

Topological Properties
Globularity: 0.0748198	Sterimol/B1: 2.49632	Sterimol/B2: 2.5707	Sterimol/B3: 3.33115
Sterimol/B4: 7.43778	Sterimol/L: 11.1056

Surface and Volume Properties
Accessible surface: 382.703	Positive charged surface: 238.381	Negative charged surface: 144.322	Volume: 181.25
Hydrophobic surface: 351.474	Hydrophilic surface: 31.229

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.