MMsINC Database Search


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MMsINC code: MMs00838393

Type: Ionized
Formula: C₁₇H₁₃O₆-

SMILES:

O1c2c(ccc(OCc3oc(cc3)C(=O)[O-])c2)C(C)=C(C)C1=O

InChI:

InChI=1/C17H14O6/c1-9-10(2)17(20)23-15-7-11(3-5-13(9)15)21-8-12-4-6-14(22-12)16(18)19/h3-7H,8H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7945 kcal/mol

Physical Properties
Molecular Weight: 313.285 g/mol	logS: -5.07097	SlogP: 2.2009	Reactive groups: 0

Topological Properties
Globularity: 0.00642437	Sterimol/B1: 2.04349	Sterimol/B2: 2.34856	Sterimol/B3: 2.45401
Sterimol/B4: 6.6329	Sterimol/L: 18.4739

Surface and Volume Properties
Accessible surface: 547.384	Positive charged surface: 273.427	Negative charged surface: 273.957	Volume: 280.375
Hydrophobic surface: 375.336	Hydrophilic surface: 172.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00838392
CHEMDIV-ZINC00200930