MMsINC Database Search


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MMsINC code: MMs02395531

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O1c2cc(ccc2OC1)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H13NO2/c1-2-4-16-15(3-1)14(9-10-19-16)7-5-13-6-8-17-18(11-13)21-12-20-17/h1-11H,12H2/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.643 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -4.8027	SlogP: 4.1339	Reactive groups: 0

Topological Properties
Globularity: 0.138521	Sterimol/B1: 2.38704	Sterimol/B2: 4.948	Sterimol/B3: 5.21107
Sterimol/B4: 5.51807	Sterimol/L: 13.23

Surface and Volume Properties
Accessible surface: 479.226	Positive charged surface: 296.072	Negative charged surface: 180.249	Volume: 265.5
Hydrophobic surface: 408.062	Hydrophilic surface: 71.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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.