MMsINC Database Search


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MMsINC code: MMs00605033

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1)C

InChI:

InChI=1/C17H22N2O4/c1-23-17(22)13-7-9-14(10-8-13)19-15(20)11-18-16(21)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3294 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.99579	SlogP: 2.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0164343	Sterimol/B1: 2.74093	Sterimol/B2: 3.359	Sterimol/B3: 3.38234
Sterimol/B4: 5.30596	Sterimol/L: 20.4611

Surface and Volume Properties
Accessible surface: 601.418	Positive charged surface: 436.745	Negative charged surface: 164.673	Volume: 306.75
Hydrophobic surface: 474.053	Hydrophilic surface: 127.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.