MMsINC Database Search


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MMsINC code: MMs02266703

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

Oc1c2c(C(=O)C=C(C(O)CCO)C2=O)c(O)cc1

InChI:

InChI=1/C13H12O6/c14-4-3-7(15)6-5-10(18)11-8(16)1-2-9(17)12(11)13(6)19/h1-2,5,7,14-17H,3-4H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5668 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -1.73174	SlogP: 0.1465	Reactive groups: 1

Topological Properties
Globularity: 0.0596389	Sterimol/B1: 2.98161	Sterimol/B2: 3.93273	Sterimol/B3: 4.34881
Sterimol/B4: 5.12175	Sterimol/L: 14.1147

Surface and Volume Properties
Accessible surface: 450.221	Positive charged surface: 285.826	Negative charged surface: 164.395	Volume: 227
Hydrophobic surface: 221.076	Hydrophilic surface: 229.145

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.