MMsINC Database Search


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MMsINC code: MMs03313579

Type: Neutral
Formula: C₁₈H₁₁NO₂

SMILES:

O1c2nc3c(cc2\C(=C/c2ccccc2)\C1=O)cccc3

InChI:

InChI=1/C18H11NO2/c20-18-15(10-12-6-2-1-3-7-12)14-11-13-8-4-5-9-16(13)19-17(14)21-18/h1-11H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.097 kcal/mol

Physical Properties
Molecular Weight: 273.291 g/mol	logS: -5.44829	SlogP: 3.6944	Reactive groups: 0

Topological Properties
Globularity: 0.0549395	Sterimol/B1: 2.54549	Sterimol/B2: 3.07248	Sterimol/B3: 3.28047
Sterimol/B4: 8.74474	Sterimol/L: 12.967

Surface and Volume Properties
Accessible surface: 471.71	Positive charged surface: 242.397	Negative charged surface: 224.476	Volume: 259.125
Hydrophobic surface: 359.631	Hydrophilic surface: 112.079

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.