MMsINC Database Search


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MMsINC code: MMs00446504

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCO)C1=O

InChI:

InChI=1/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0816 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.42842	SlogP: 1.4671	Reactive groups: 0

Topological Properties
Globularity: 0.0506857	Sterimol/B1: 2.17071	Sterimol/B2: 2.54081	Sterimol/B3: 3.13422
Sterimol/B4: 6.46098	Sterimol/L: 13.5315

Surface and Volume Properties
Accessible surface: 412.693	Positive charged surface: 246.063	Negative charged surface: 166.63	Volume: 199.875
Hydrophobic surface: 253.781	Hydrophilic surface: 158.912

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: no related molecules available.