MMsINC Database Search


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

PUBCHEM-ZINC01577850

MMsINC code: MMs02815113

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

O1CCOC1(C[O-])c1cccnc1

InChI:

InChI=1/C9H10NO3/c11-7-9(12-4-5-13-9)8-2-1-3-10-6-8/h1-3,6H,4-5,7H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3821 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -0.45936	SlogP: 1.0232	Reactive groups: 0

Topological Properties
Globularity: 0.235801	Sterimol/B1: 2.70196	Sterimol/B2: 3.11571	Sterimol/B3: 4.29471
Sterimol/B4: 4.97428	Sterimol/L: 10.8104

Surface and Volume Properties
Accessible surface: 358.726	Positive charged surface: 251.541	Negative charged surface: 107.184	Volume: 167.5
Hydrophobic surface: 281.37	Hydrophilic surface: 77.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs02815112
PUBCHEM-ZINC01577850