MMsINC Database Search


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MMsINC code: MMs02444329

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1C(C)C(=O)c2c(C1C)c(O)c1c(C=3C(OC(O)(C)C=3C)=CC1=O)c2

InChI:

InChI=1/C19H18O6/c1-7-14-10-5-11-15(8(2)24-9(3)17(11)21)18(22)16(10)12(20)6-13(14)25-19(7,4)23/h5-6,8-9,22-23H,1-4H3/t8-,9-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.81 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.12867	SlogP: 2.7425	Reactive groups: 1

Topological Properties
Globularity: 0.0611035	Sterimol/B1: 2.47473	Sterimol/B2: 3.84332	Sterimol/B3: 4.0973
Sterimol/B4: 6.51574	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 532.532	Positive charged surface: 327.368	Negative charged surface: 205.164	Volume: 305.625
Hydrophobic surface: 312.272	Hydrophilic surface: 220.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.