MMsINC Database Search


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MMsINC code: MMs01293983

Type: Neutral
Formula: C₁₈H₁₄O₇

SMILES:

o1c(C)c(cc1C(OC)=O)C1=COc2c(ccc(OC(=O)C)c2)C1=O

InChI:

InChI=1/C18H14O7/c1-9-13(7-16(24-9)18(21)22-3)14-8-23-15-6-11(25-10(2)19)4-5-12(15)17(14)20/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4609 kcal/mol

Physical Properties
Molecular Weight: 342.303 g/mol	logS: -5.05949	SlogP: 2.91612	Reactive groups: 1

Topological Properties
Globularity: 0.0401839	Sterimol/B1: 2.20876	Sterimol/B2: 2.98366	Sterimol/B3: 4.12001
Sterimol/B4: 6.6439	Sterimol/L: 20.1107

Surface and Volume Properties
Accessible surface: 590.906	Positive charged surface: 349.205	Negative charged surface: 241.701	Volume: 302.5
Hydrophobic surface: 462.911	Hydrophilic surface: 127.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.