MMsINC Database Search


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MMsINC code: MMs00257875

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2cc(O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C12H10O3/c13-7-4-5-9-8-2-1-3-10(8)12(14)15-11(9)6-7/h4-6,13H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1159 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.16958	SlogP: 2.2487	Reactive groups: 0

Topological Properties
Globularity: 0.0328087	Sterimol/B1: 2.48443	Sterimol/B2: 2.524	Sterimol/B3: 3.02048
Sterimol/B4: 6.23086	Sterimol/L: 11.9838

Surface and Volume Properties
Accessible surface: 385.215	Positive charged surface: 236.978	Negative charged surface: 148.237	Volume: 186.875
Hydrophobic surface: 272.913	Hydrophilic surface: 112.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.