MMsINC Database Search


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MMsINC code: MMs02208590

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C(=O)NC2CCCCC2)ccc1)CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(22)12-7-6-10-14(11-12)19-16(21)15(20)18-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3117 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.93962	SlogP: 2.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0327381	Sterimol/B1: 2.47869	Sterimol/B2: 3.76359	Sterimol/B3: 3.85631
Sterimol/B4: 7.5327	Sterimol/L: 19.0743

Surface and Volume Properties
Accessible surface: 604.227	Positive charged surface: 416.253	Negative charged surface: 187.973	Volume: 309.625
Hydrophobic surface: 450.825	Hydrophilic surface: 153.402

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.