MMsINC Database Search


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MMsINC code: MMs03133728

Type: Neutral
Formula: C₁₆H₁₈O₇

SMILES:

O1C(C)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13+,14+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.259 kcal/mol

Physical Properties
Molecular Weight: 322.313 g/mol	logS: -3.04358	SlogP: 0.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0665031	Sterimol/B1: 2.75046	Sterimol/B2: 2.76065	Sterimol/B3: 4.28801
Sterimol/B4: 6.17978	Sterimol/L: 15.2019

Surface and Volume Properties
Accessible surface: 534.844	Positive charged surface: 337.986	Negative charged surface: 196.858	Volume: 284
Hydrophobic surface: 326.406	Hydrophilic surface: 208.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.