MMsINC Database Search


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MMsINC code: MMs02503087

Type: Neutral
Formula: C₁₄H₁₀O₆

SMILES:

o1c(ccc1Oc1ccccc1C(O)=O)\C=C/C(O)=O

InChI:

InChI=1/C14H10O6/c15-12(16)7-5-9-6-8-13(19-9)20-11-4-2-1-3-10(11)14(17)18/h1-8H,(H,15,16)(H,17,18)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5147 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -3.67504	SlogP: 2.8679	Reactive groups: 0

Topological Properties
Globularity: 0.163412	Sterimol/B1: 2.89956	Sterimol/B2: 2.93743	Sterimol/B3: 5.66771
Sterimol/B4: 6.1237	Sterimol/L: 13.0101

Surface and Volume Properties
Accessible surface: 485.393	Positive charged surface: 268.12	Negative charged surface: 217.273	Volume: 236
Hydrophobic surface: 300.483	Hydrophilic surface: 184.91

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02503088
NCID-ZINC05823986