MMsINC Database Search


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MMsINC code: MMs02181583

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([O-])c1ccccc1\C=C\C

InChI:

InChI=1/C10H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h2-7H,1H3,(H,11,12)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.449 kcal/mol

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -3.04182	SlogP: 1.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0506498	Sterimol/B1: 2.55075	Sterimol/B2: 2.86337	Sterimol/B3: 4.09284
Sterimol/B4: 5.07766	Sterimol/L: 11.1207

Surface and Volume Properties
Accessible surface: 358.669	Positive charged surface: 182.205	Negative charged surface: 176.465	Volume: 164.5
Hydrophobic surface: 266.962	Hydrophilic surface: 91.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02181582
MDPI-ZINC03848131