MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03807252

Type: Neutral
Formula: C₉H₁₀NO₂-

SMILES:

OC(=O)C([NH-])Cc1ccccc1

InChI:

InChI=1/C9H10NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/q-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5662 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.1315	SlogP: 0.96517	Reactive groups: 0

Topological Properties
Globularity: 0.0616067	Sterimol/B1: 3.02512	Sterimol/B2: 3.09085	Sterimol/B3: 3.60305
Sterimol/B4: 3.64778	Sterimol/L: 11.807

Surface and Volume Properties
Accessible surface: 357.217	Positive charged surface: 193.812	Negative charged surface: 163.404	Volume: 161.375
Hydrophobic surface: 226.479	Hydrophilic surface: 130.738

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.