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MMsINC code: MMs00337750

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCCNCCO)C1=O)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,14-15,18,20H,5,8-11H2,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4414 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -1.76657	SlogP: 0.4117	Reactive groups: 0

Topological Properties
Globularity: 0.134513	Sterimol/B1: 2.55233	Sterimol/B2: 2.99578	Sterimol/B3: 5.85726
Sterimol/B4: 9.1649	Sterimol/L: 15.3128

Surface and Volume Properties
Accessible surface: 598.14	Positive charged surface: 387.077	Negative charged surface: 211.063	Volume: 308.75
Hydrophobic surface: 425.999	Hydrophilic surface: 172.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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