MMsINC Database Search


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MMsINC code: MMs02300189

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

OC(=O)\C=C\C(=O)c1ccc(cc1C)C

InChI:

InChI=1/C12H12O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2848 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.13929	SlogP: 2.12694	Reactive groups: 1

Topological Properties
Globularity: 0.0116152	Sterimol/B1: 2.49528	Sterimol/B2: 2.5192	Sterimol/B3: 2.93649
Sterimol/B4: 5.82194	Sterimol/L: 14.3536

Surface and Volume Properties
Accessible surface: 422.527	Positive charged surface: 232.452	Negative charged surface: 190.075	Volume: 199.25
Hydrophobic surface: 294.936	Hydrophilic surface: 127.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs02300190
NCID-ZINC01663869