MMsINC Database Search


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MMsINC code: MMs02087157

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

OC(=O)C(NCCCO)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H20N2O4/c20-10-4-9-18-15(17(22)23)11-16(21)19-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15,18,20H,4,9-11H2,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4644 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.10878	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.083769	Sterimol/B1: 2.55429	Sterimol/B2: 5.02406	Sterimol/B3: 5.32797
Sterimol/B4: 6.00973	Sterimol/L: 16.0568

Surface and Volume Properties
Accessible surface: 580.631	Positive charged surface: 368.375	Negative charged surface: 201.899	Volume: 300.125
Hydrophobic surface: 410.943	Hydrophilic surface: 169.688

Pharmacophoric Properties
Hydrogen bond donors: 5	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.