MMsINC Database Search


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MMsINC code: MMs02107955

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OC(=O)CCC)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-2-8-16(21)23-19-17-14-11-6-7-12-15(14)20(18(17)22)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.199 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.00627	SlogP: 3.4123	Reactive groups: 0

Topological Properties
Globularity: 0.0316292	Sterimol/B1: 3.35681	Sterimol/B2: 3.41769	Sterimol/B3: 3.95449
Sterimol/B4: 6.03269	Sterimol/L: 18.3768

Surface and Volume Properties
Accessible surface: 570.717	Positive charged surface: 335.21	Negative charged surface: 235.508	Volume: 295.5
Hydrophobic surface: 446.022	Hydrophilic surface: 124.695

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.