MMsINC Database Search


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MMsINC code: MMs00396514

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c(C(O)=O)c(cc1COc1ccccc1OC)C

InChI:

InChI=1/C14H14O5/c1-9-7-10(19-13(9)14(15)16)8-18-12-6-4-3-5-11(12)17-2/h3-7H,8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8853 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.2879	SlogP: 3.14022	Reactive groups: 0

Topological Properties
Globularity: 0.102781	Sterimol/B1: 2.44142	Sterimol/B2: 4.88242	Sterimol/B3: 5.02865
Sterimol/B4: 6.2825	Sterimol/L: 14.7477

Surface and Volume Properties
Accessible surface: 510.816	Positive charged surface: 331.345	Negative charged surface: 179.471	Volume: 244
Hydrophobic surface: 385.858	Hydrophilic surface: 124.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00396515
ASINEX-ZINC04892759