MMsINC Database Search


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MMsINC code: MMs02411920

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

OC1=CC(=O)C(C2C1CCCC2)C(OC)=O

InChI:

InChI=1/C12H16O4/c1-16-12(15)11-8-5-3-2-4-7(8)9(13)6-10(11)14/h6-8,11,13H,2-5H2,1H3/t7-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4579 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.14436	SlogP: 1.6066	Reactive groups: 1

Topological Properties
Globularity: 0.16186	Sterimol/B1: 3.40469	Sterimol/B2: 3.53391	Sterimol/B3: 3.66659
Sterimol/B4: 5.0417	Sterimol/L: 11.563

Surface and Volume Properties
Accessible surface: 406.848	Positive charged surface: 296.954	Negative charged surface: 109.895	Volume: 210.5
Hydrophobic surface: 306.329	Hydrophilic surface: 100.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02411921
NCID-ZINC04879607