MMsINC Database Search


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MMsINC code: MMs00136066

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-17(16-6-3-11-22-16)19-13-9-7-12(8-10-13)18-20-14-4-1-2-5-15(14)23-18/h1-2,4-5,7-10,16H,3,6,11H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.898 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.59766	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0229642	Sterimol/B1: 3.16427	Sterimol/B2: 3.30472	Sterimol/B3: 3.50852
Sterimol/B4: 4.90388	Sterimol/L: 18.9059

Surface and Volume Properties
Accessible surface: 569.074	Positive charged surface: 358.688	Negative charged surface: 210.386	Volume: 292
Hydrophobic surface: 475.277	Hydrophilic surface: 93.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.