MMsINC Database Search


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MMsINC code: MMs01738137

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/C=C/c1ccccc1OC

InChI:

InChI=1/C18H14O4/c1-21-15-7-3-2-5-12(15)6-4-8-16-18(20)14-10-9-13(19)11-17(14)22-16/h2-11,19H,1H3/b6-4+,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4197 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.74274	SlogP: 3.5732	Reactive groups: 1

Topological Properties
Globularity: 0.00300655	Sterimol/B1: 2.36748	Sterimol/B2: 2.38123	Sterimol/B3: 3.14831
Sterimol/B4: 6.83237	Sterimol/L: 16.8432

Surface and Volume Properties
Accessible surface: 554.824	Positive charged surface: 332.465	Negative charged surface: 222.359	Volume: 278.375
Hydrophobic surface: 454.545	Hydrophilic surface: 100.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.