MMsINC Database Search


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MMsINC code: MMs02739215

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cc(O)ccc1

InChI:

InChI=1/C18H18N2O4/c21-15-5-1-3-13(11-15)17(23)19-7-9-20(10-8-19)18(24)14-4-2-6-16(22)12-14/h1-6,11-12,21-22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.776 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.68444	SlogP: 1.696	Reactive groups: 0

Topological Properties
Globularity: 0.0927134	Sterimol/B1: 2.23007	Sterimol/B2: 2.9814	Sterimol/B3: 4.72717
Sterimol/B4: 7.10313	Sterimol/L: 15.5242

Surface and Volume Properties
Accessible surface: 562.572	Positive charged surface: 353.157	Negative charged surface: 209.415	Volume: 303.125
Hydrophobic surface: 394.495	Hydrophilic surface: 168.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.