MMsINC Database Search


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MMsINC code: MMs00004906

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)C(N)c1ccccc1

InChI:

InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3616 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.04564	SlogP: 0.8665	Reactive groups: 0

Topological Properties
Globularity: 0.182164	Sterimol/B1: 3.02036	Sterimol/B2: 3.41924	Sterimol/B3: 3.47038
Sterimol/B4: 3.60235	Sterimol/L: 9.77204

Surface and Volume Properties
Accessible surface: 333.781	Positive charged surface: 187.83	Negative charged surface: 145.951	Volume: 146.375
Hydrophobic surface: 192.959	Hydrophilic surface: 140.822

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

MMs00004907
ACROSORGANICS-ZINC00154475