MMsINC Database Search


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MMsINC code: MMs00584406

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(C(=CC1=O)CCC)c(O)cc(O)c2

InChI:

InChI=1/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7872 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.40794	SlogP: 2.2003	Reactive groups: 0

Topological Properties
Globularity: 0.066601	Sterimol/B1: 2.42199	Sterimol/B2: 3.1329	Sterimol/B3: 3.25779
Sterimol/B4: 7.05053	Sterimol/L: 12.0012

Surface and Volume Properties
Accessible surface: 406.119	Positive charged surface: 248.877	Negative charged surface: 157.242	Volume: 198.625
Hydrophobic surface: 241.435	Hydrophilic surface: 164.684

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.