MMsINC Database Search


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MMsINC code: MMs00787288

Type: Neutral
Formula: C₂₀H₁₃NO₃

SMILES:

o1cccc1\C=C(/C(=O)c1ccccc1)\c1oc2c(n1)cccc2

InChI:

InChI=1/C20H13NO3/c22-19(14-7-2-1-3-8-14)16(13-15-9-6-12-23-15)20-21-17-10-4-5-11-18(17)24-20/h1-13H/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9733 kcal/mol

Physical Properties
Molecular Weight: 315.328 g/mol	logS: -5.9544	SlogP: 4.8443	Reactive groups: 1

Topological Properties
Globularity: 0.159969	Sterimol/B1: 3.00864	Sterimol/B2: 4.82801	Sterimol/B3: 5.19806
Sterimol/B4: 7.34494	Sterimol/L: 13.3591

Surface and Volume Properties
Accessible surface: 561.679	Positive charged surface: 279.927	Negative charged surface: 281.752	Volume: 296.625
Hydrophobic surface: 505.347	Hydrophilic surface: 56.332

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.