MMsINC Database Search


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MMsINC code: MMs03958866

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)CCC(=O)NCC=C)Cc1ccccc1)C

InChI:

InChI=1/C17H22N2O4/c1-3-11-18-15(20)9-10-16(21)19-14(17(22)23-2)12-13-7-5-4-6-8-13/h3-8,14H,1,9-12H2,2H3,(H,18,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0236 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.43329	SlogP: 0.96927	Reactive groups: 0

Topological Properties
Globularity: 0.0547244	Sterimol/B1: 2.04489	Sterimol/B2: 3.38187	Sterimol/B3: 3.72852
Sterimol/B4: 10.9261	Sterimol/L: 16.9747

Surface and Volume Properties
Accessible surface: 627.967	Positive charged surface: 419.474	Negative charged surface: 208.493	Volume: 318.375
Hydrophobic surface: 458.591	Hydrophilic surface: 169.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.