MMsINC Database Search


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MMsINC code: MMs02757737

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O(C(=O)\C=C\c1ccccc1)c1c2c(ccc1)c(O)ccc2

InChI:

InChI=1/C19H14O3/c20-17-10-4-9-16-15(17)8-5-11-18(16)22-19(21)13-12-14-6-2-1-3-7-14/h1-13,20H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7173 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -5.52069	SlogP: 4.1642	Reactive groups: 0

Topological Properties
Globularity: 0.0526596	Sterimol/B1: 3.49116	Sterimol/B2: 4.11399	Sterimol/B3: 4.65598
Sterimol/B4: 5.25316	Sterimol/L: 17.336

Surface and Volume Properties
Accessible surface: 541.206	Positive charged surface: 276.007	Negative charged surface: 256.309	Volume: 283.25
Hydrophobic surface: 464.707	Hydrophilic surface: 76.499

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.