MMsINC Database Search


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MMsINC code: MMs01630743

Type: Neutral
Formula: C₁₈H₁₈O₇

SMILES:

O(C)c1c(OC)c(OC)ccc1C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C18H18O7/c1-21-14-10-9-13(15(22-2)16(14)23-3)18(20)25-12-7-5-11(6-8-12)17(19)24-4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.93 kcal/mol

Physical Properties
Molecular Weight: 346.335 g/mol	logS: -4.03181	SlogP: 2.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0483765	Sterimol/B1: 2.03249	Sterimol/B2: 3.20003	Sterimol/B3: 4.20575
Sterimol/B4: 7.39583	Sterimol/L: 18.9957

Surface and Volume Properties
Accessible surface: 612.583	Positive charged surface: 467.816	Negative charged surface: 144.767	Volume: 317.625
Hydrophobic surface: 537.301	Hydrophilic surface: 75.282

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

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.