MMsINC Database Search


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MMsINC code: MMs00054583

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1cc(cnc1)C#CCCCC

InChI:

InChI=1/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4268 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -3.12486	SlogP: 0.986808	Reactive groups: 0

Topological Properties
Globularity: 0.0144309	Sterimol/B1: 2.37613	Sterimol/B2: 2.38378	Sterimol/B3: 3.33991
Sterimol/B4: 4.7806	Sterimol/L: 16.3388

Surface and Volume Properties
Accessible surface: 455.251	Positive charged surface: 290.232	Negative charged surface: 165.019	Volume: 205.875
Hydrophobic surface: 307.234	Hydrophilic surface: 148.017

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

search links for this molecule:

Parent related molecule:

MMs00054582
APOLLO-ZINC02570481