MMsINC Database Search


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MMsINC code: MMs02399157

Type: Neutral
Formula: C₁₄H₁₈O₇

SMILES:

O1C(O)C(OC2C(OC(OC2)c2ccccc2)C1O)OC

InChI:

InChI=1/C14H18O7/c1-17-14-12(16)21-11(15)10-9(19-14)7-18-13(20-10)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.722 kcal/mol

Physical Properties
Molecular Weight: 298.291 g/mol	logS: -1.48716	SlogP: 0.2208	Reactive groups: 0

Topological Properties
Globularity: 0.119359	Sterimol/B1: 2.50081	Sterimol/B2: 3.49013	Sterimol/B3: 5.57529
Sterimol/B4: 5.5843	Sterimol/L: 14.5054

Surface and Volume Properties
Accessible surface: 498.885	Positive charged surface: 352.742	Negative charged surface: 146.143	Volume: 263.625
Hydrophobic surface: 361.767	Hydrophilic surface: 137.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.