MMsINC Database Search


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MMsINC code: MMs02690545

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2c(cccc2)C(C)=C(C(=O)C)C1=O

InChI:

InChI=1/C12H10O3/c1-7-9-5-3-4-6-10(9)15-12(14)11(7)8(2)13/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3658 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.4497	SlogP: 1.9681	Reactive groups: 1

Topological Properties
Globularity: 0.0229658	Sterimol/B1: 2.00257	Sterimol/B2: 2.49602	Sterimol/B3: 2.51711
Sterimol/B4: 6.46102	Sterimol/L: 12.0731

Surface and Volume Properties
Accessible surface: 380.841	Positive charged surface: 207.358	Negative charged surface: 173.483	Volume: 188.875
Hydrophobic surface: 299.538	Hydrophilic surface: 81.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.