MMsINC Database Search


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MMsINC code: MMs00263666

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(C=C(C(=O)\C=C\C=C\c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C20H14O3/c21-18(12-6-4-10-15-8-2-1-3-9-15)17-14-16-11-5-7-13-19(16)23-20(17)22/h1-14H/b10-4+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2326 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.51838	SlogP: 3.8277	Reactive groups: 1

Topological Properties
Globularity: 0.000939674	Sterimol/B1: 2.24073	Sterimol/B2: 2.36209	Sterimol/B3: 3.24157
Sterimol/B4: 5.26812	Sterimol/L: 19.4088

Surface and Volume Properties
Accessible surface: 579.828	Positive charged surface: 277.325	Negative charged surface: 302.503	Volume: 294.875
Hydrophobic surface: 491.234	Hydrophilic surface: 88.594

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.