MMsINC Database Search


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MMsINC code: MMs02035949

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OC(=O)C(NCCCCCC)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H26N2O4/c1-3-4-5-6-11-19-16(18(23)24)12-17(22)20-15-9-7-14(8-10-15)13(2)21/h7-10,16,19H,3-6,11-12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1195 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.61858	SlogP: 2.8409	Reactive groups: 0

Topological Properties
Globularity: 0.0583396	Sterimol/B1: 2.43111	Sterimol/B2: 3.36658	Sterimol/B3: 3.98094
Sterimol/B4: 10.6674	Sterimol/L: 17.4793

Surface and Volume Properties
Accessible surface: 658.099	Positive charged surface: 444.683	Negative charged surface: 213.416	Volume: 337.125
Hydrophobic surface: 462.322	Hydrophilic surface: 195.777

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.