MMsINC Database Search


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MMsINC code: MMs01294490

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc(oc2C)C(OC)=O)=C1C

InChI:

InChI=1/C17H14O6/c1-8-12(7-14(22-8)17(20)21-3)15-9(2)23-13-6-10(18)4-5-11(13)16(15)19/h4-7,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9075 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -4.65018	SlogP: 3.08652	Reactive groups: 1

Topological Properties
Globularity: 0.0945441	Sterimol/B1: 2.34984	Sterimol/B2: 3.79467	Sterimol/B3: 5.23796
Sterimol/B4: 6.12641	Sterimol/L: 17.7564

Surface and Volume Properties
Accessible surface: 547.604	Positive charged surface: 336.35	Negative charged surface: 211.254	Volume: 280.625
Hydrophobic surface: 407.781	Hydrophilic surface: 139.823

Pharmacophoric Properties
Hydrogen bond donors: 1	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.