MMsINC Database Search


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MMsINC code: MMs03547035

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

Oc1c(cc2c(cccc2)c1\C=C\C(O)=O)C(O)=O

InChI:

InChI=1/C14H10O5/c15-12(16)6-5-10-9-4-2-1-3-8(9)7-11(13(10)17)14(18)19/h1-7,17H,(H,15,16)(H,18,19)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9459 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -3.34543	SlogP: 2.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0335988	Sterimol/B1: 2.56519	Sterimol/B2: 2.83142	Sterimol/B3: 2.95652
Sterimol/B4: 8.67642	Sterimol/L: 12.7981

Surface and Volume Properties
Accessible surface: 455.251	Positive charged surface: 242.557	Negative charged surface: 201.622	Volume: 226.5
Hydrophobic surface: 234.474	Hydrophilic surface: 220.777

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03547036
PUBCHEM-ZINC06117999