MMsINC Database Search


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MMsINC code: MMs00006171

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(C)c1ccccc1N

InChI:

InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6369 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.41803	SlogP: 1.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0205573	Sterimol/B1: 2.18557	Sterimol/B2: 2.53413	Sterimol/B3: 4.00281
Sterimol/B4: 4.61305	Sterimol/L: 9.95807

Surface and Volume Properties
Accessible surface: 313.95	Positive charged surface: 188.454	Negative charged surface: 125.496	Volume: 137.75
Hydrophobic surface: 230.997	Hydrophilic surface: 82.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.