MMsINC Database Search


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MMsINC code: MMs01973502

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2)=C1CC

InChI:

InChI=1/C17H14O4/c1-2-14-17(20-12-6-4-3-5-7-12)16(19)13-9-8-11(18)10-15(13)21-14/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8103 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.44651	SlogP: 3.6679	Reactive groups: 1

Topological Properties
Globularity: 0.113158	Sterimol/B1: 2.23754	Sterimol/B2: 3.42163	Sterimol/B3: 4.04477
Sterimol/B4: 7.42738	Sterimol/L: 14.881

Surface and Volume Properties
Accessible surface: 508.236	Positive charged surface: 293.333	Negative charged surface: 214.903	Volume: 265.25
Hydrophobic surface: 402.884	Hydrophilic surface: 105.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.