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ASINEX-ZINC02582834

MMsINC code: MMs00275408

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])CCCc1ccncc1

InChI:

InChI=1/C9H11NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5812 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -0.8152	SlogP: 0.15417	Reactive groups: 0

Topological Properties
Globularity: 0.0981943	Sterimol/B1: 2.44209	Sterimol/B2: 2.8772	Sterimol/B3: 3.942
Sterimol/B4: 4.84269	Sterimol/L: 12.48

Surface and Volume Properties
Accessible surface: 372.612	Positive charged surface: 239.889	Negative charged surface: 132.723	Volume: 162.5
Hydrophobic surface: 254.215	Hydrophilic surface: 118.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00275407
ASINEX-ZINC02582834