MMsINC Database Search


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MMsINC code: MMs00081766

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1328 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.99344	SlogP: 1.41014	Reactive groups: 0

Topological Properties
Globularity: 0.031742	Sterimol/B1: 2.89837	Sterimol/B2: 2.92801	Sterimol/B3: 3.43575
Sterimol/B4: 5.3746	Sterimol/L: 13.365

Surface and Volume Properties
Accessible surface: 411.834	Positive charged surface: 250.003	Negative charged surface: 156.021	Volume: 206.25
Hydrophobic surface: 294.882	Hydrophilic surface: 116.952

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:

MMs00081765
ASINEX-ZINC00141891