MMsINC Database Search


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MMsINC code: MMs02345614

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

Oc1c2c(C(=O)CC(CCCC(OC)=O)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C19H18O6/c1-25-14(21)8-4-5-10-9-13(20)15-16(17(10)22)19(24)12-7-3-2-6-11(12)18(15)23/h2-3,6-7,10,23-24H,4-5,8-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.569 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -3.62955	SlogP: 2.9796	Reactive groups: 1

Topological Properties
Globularity: 0.134921	Sterimol/B1: 2.76118	Sterimol/B2: 3.24965	Sterimol/B3: 5.21728
Sterimol/B4: 7.98814	Sterimol/L: 15.8593

Surface and Volume Properties
Accessible surface: 575.816	Positive charged surface: 372.708	Negative charged surface: 191.816	Volume: 310.5
Hydrophobic surface: 405.816	Hydrophilic surface: 170

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.