MMsINC Database Search


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MMsINC code: MMs03427747

Type: Neutral
Formula: C₁₀H₉O₂-

SMILES:

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

InChI:

InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,12H,1H3/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6726 kcal/mol

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -2.1375	SlogP: 2.047	Reactive groups: 1

Topological Properties
Globularity: 0.00898385	Sterimol/B1: 2.37478	Sterimol/B2: 2.37533	Sterimol/B3: 3.56364
Sterimol/B4: 4.83042	Sterimol/L: 12.4212

Surface and Volume Properties
Accessible surface: 359.967	Positive charged surface: 172.303	Negative charged surface: 187.664	Volume: 163
Hydrophobic surface: 299.171	Hydrophilic surface: 60.796

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

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Ions/Tautomers related molecules: no related molecules available.