MMsINC Database Search


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MMsINC code: MMs03034256

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(C)c1ccc(cc1O)C(O)(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H14O5/c1-20-13-8-7-11(9-12(13)16)15(19,14(17)18)10-5-3-2-4-6-10/h2-9,16,19H,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.093 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.60807	SlogP: 2.0328	Reactive groups: 0

Topological Properties
Globularity: 0.216124	Sterimol/B1: 3.10364	Sterimol/B2: 3.60565	Sterimol/B3: 4.82218
Sterimol/B4: 6.05559	Sterimol/L: 13.7319

Surface and Volume Properties
Accessible surface: 479.062	Positive charged surface: 293.417	Negative charged surface: 185.645	Volume: 250.25
Hydrophobic surface: 317.245	Hydrophilic surface: 161.817

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03034257
PUBCHEM-ZINC03651800