MMsINC Database Search


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

MMsINC code: MMs03807110

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5593 kcal/mol

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

Topological Properties
Globularity: 0.0615624	Sterimol/B1: 3.0236	Sterimol/B2: 3.09132	Sterimol/B3: 3.60298
Sterimol/B4: 3.64724	Sterimol/L: 11.8077

Surface and Volume Properties
Accessible surface: 359.388	Positive charged surface: 195.119	Negative charged surface: 164.268	Volume: 161.25
Hydrophobic surface: 226.958	Hydrophilic surface: 132.43

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.