MMsINC Database Search


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MMsINC code: MMs01244563

Type: Ionized
Formula: C₁₀H₁₀NO₂-

SMILES:

O=C([O-])c1ccccc1NCC=C

InChI:

InChI=1/C10H11NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h2-6,11H,1,7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1682 kcal/mol

Physical Properties
Molecular Weight: 176.195 g/mol	logS: -1.90742	SlogP: 0.648	Reactive groups: 0

Topological Properties
Globularity: 0.0342003	Sterimol/B1: 2.35748	Sterimol/B2: 3.18758	Sterimol/B3: 4.16728
Sterimol/B4: 5.16079	Sterimol/L: 12.436

Surface and Volume Properties
Accessible surface: 379.733	Positive charged surface: 200.136	Negative charged surface: 179.597	Volume: 177.25
Hydrophobic surface: 242.11	Hydrophilic surface: 137.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs01244562
ENAMINE-ZINC01799527