MMsINC Database Search


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MMsINC code: MMs01291722

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

Oc1c(cc(cc1C=O)C=O)CC=C

InChI:

InChI=1/C11H10O3/c1-2-3-9-4-8(6-12)5-10(7-13)11(9)14/h2,4-7,14H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2925 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.19331	SlogP: 1.74567	Reactive groups: 1

Topological Properties
Globularity: 0.0892934	Sterimol/B1: 2.39957	Sterimol/B2: 3.58111	Sterimol/B3: 4.76091
Sterimol/B4: 4.95797	Sterimol/L: 11.3457

Surface and Volume Properties
Accessible surface: 391.416	Positive charged surface: 239.88	Negative charged surface: 151.535	Volume: 185.5
Hydrophobic surface: 184.206	Hydrophilic surface: 207.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.