MMsINC Database Search


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MMsINC code: MMs00080740

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(O)cc(O)c2

InChI:

InChI=1/C13H12O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h5-6,14-15H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0923 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.32285	SlogP: 2.3444	Reactive groups: 0

Topological Properties
Globularity: 0.042046	Sterimol/B1: 2.82072	Sterimol/B2: 3.0365	Sterimol/B3: 3.11228
Sterimol/B4: 6.2788	Sterimol/L: 12.6734

Surface and Volume Properties
Accessible surface: 405.226	Positive charged surface: 265.148	Negative charged surface: 140.079	Volume: 206.125
Hydrophobic surface: 263.408	Hydrophilic surface: 141.818

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.