MMsINC Database Search


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MMsINC code: MMs00020794

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(C(=O)N)c1ccccc1

InChI:

InChI=1/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.53 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.43446	SlogP: 0.3008	Reactive groups: 0

Topological Properties
Globularity: 0.166688	Sterimol/B1: 2.69088	Sterimol/B2: 3.40739	Sterimol/B3: 3.48748
Sterimol/B4: 3.75829	Sterimol/L: 9.92943

Surface and Volume Properties
Accessible surface: 331.62	Positive charged surface: 181.61	Negative charged surface: 150.01	Volume: 145.75
Hydrophobic surface: 191.132	Hydrophilic surface: 140.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.