MMsINC Database Search


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MMsINC code: MMs00486984

Type: Neutral
Formula: C₁₉H₁₂O₄

SMILES:

O1c2c(c3OC(=O)C=C(c3cc2)C)\C(=C/c2ccccc2)\C1=O

InChI:

InChI=1/C19H12O4/c1-11-9-16(20)23-18-13(11)7-8-15-17(18)14(19(21)22-15)10-12-5-3-2-4-6-12/h2-10H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.896 kcal/mol

Physical Properties
Molecular Weight: 304.301 g/mol	logS: -6.26501	SlogP: 3.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0223899	Sterimol/B1: 2.82509	Sterimol/B2: 2.8676	Sterimol/B3: 5.07027
Sterimol/B4: 5.31856	Sterimol/L: 16.02

Surface and Volume Properties
Accessible surface: 513.254	Positive charged surface: 272.823	Negative charged surface: 240.431	Volume: 277.75
Hydrophobic surface: 402.438	Hydrophilic surface: 110.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.