MMsINC Database Search


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MMsINC code: MMs00498759

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

Oc1cc(O)ccc1C1C(=O)CCCC1=O

InChI:

InChI=1/C12H12O4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h4-6,12-13,16H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8009 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.34772	SlogP: 1.5035	Reactive groups: 0

Topological Properties
Globularity: 0.133747	Sterimol/B1: 2.50606	Sterimol/B2: 3.56888	Sterimol/B3: 4.12262
Sterimol/B4: 5.76602	Sterimol/L: 12.5155

Surface and Volume Properties
Accessible surface: 405.306	Positive charged surface: 250.394	Negative charged surface: 154.911	Volume: 199.75
Hydrophobic surface: 245.248	Hydrophilic surface: 160.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00498760
CHEMBLOCK-ZINC00107886