MMsINC Database Search


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MMsINC code: MMs00004908

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8015 kcal/mol

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

Topological Properties
Globularity: 0.219554	Sterimol/B1: 2.79756	Sterimol/B2: 3.42916	Sterimol/B3: 3.45042
Sterimol/B4: 3.5795	Sterimol/L: 9.7742

Surface and Volume Properties
Accessible surface: 335.195	Positive charged surface: 190.024	Negative charged surface: 145.171	Volume: 145.875
Hydrophobic surface: 192.313	Hydrophilic surface: 142.882

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

MMs00004909
ACROSORGANICS-ZINC00154476