MMsINC Database Search


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MMsINC code: MMs02673906

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

OC(CNO)c1ccccc1

InChI:

InChI=1/C8H11NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-5,8-11H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3544 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.65065	SlogP: 0.7943	Reactive groups: 0

Topological Properties
Globularity: 0.0915063	Sterimol/B1: 2.52347	Sterimol/B2: 3.58198	Sterimol/B3: 3.65753
Sterimol/B4: 3.70115	Sterimol/L: 12.0503

Surface and Volume Properties
Accessible surface: 356.228	Positive charged surface: 213.719	Negative charged surface: 142.51	Volume: 152.875
Hydrophobic surface: 229.733	Hydrophilic surface: 126.495

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