MMsINC Database Search


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MMsINC code: MMs02676337

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

O1c2c(C3=C(C(=O)CC3)C1=O)c(OC)cc1OC3OC=CC3c12

InChI:

InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.562 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -3.5164	SlogP: 2.0767	Reactive groups: 1

Topological Properties
Globularity: 0.0425965	Sterimol/B1: 1.969	Sterimol/B2: 2.68847	Sterimol/B3: 3.18794
Sterimol/B4: 9.20861	Sterimol/L: 13.5853

Surface and Volume Properties
Accessible surface: 499.283	Positive charged surface: 315.614	Negative charged surface: 183.67	Volume: 264.125
Hydrophobic surface: 333.642	Hydrophilic surface: 165.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.