MMsINC Database Search


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MMsINC code: MMs02093088

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)CON

InChI:

InChI=1/C8H11NO2/c1-10-8-4-2-7(3-5-8)6-11-9/h2-5H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6423 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -1.63738	SlogP: 1.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0451214	Sterimol/B1: 2.61227	Sterimol/B2: 2.87522	Sterimol/B3: 2.89519
Sterimol/B4: 4.60256	Sterimol/L: 12.9742

Surface and Volume Properties
Accessible surface: 364.641	Positive charged surface: 253.283	Negative charged surface: 111.359	Volume: 154.375
Hydrophobic surface: 270.745	Hydrophilic surface: 93.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.