MMsINC Database Search


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MMsINC code: MMs02087276

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1c(cccc1CC)CC)C(O)=O)C

InChI:

InChI=1/C17H26N2O4/c1-4-12-7-6-8-13(5-2)16(12)19-15(20)11-14(17(21)22)18-9-10-23-3/h6-8,14,18H,4-5,9-11H2,1-3H3,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6317 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.72569	SlogP: 1.82914	Reactive groups: 0

Topological Properties
Globularity: 0.0820921	Sterimol/B1: 2.8963	Sterimol/B2: 4.16228	Sterimol/B3: 4.29811
Sterimol/B4: 7.776	Sterimol/L: 14.9875

Surface and Volume Properties
Accessible surface: 601.247	Positive charged surface: 434.84	Negative charged surface: 166.407	Volume: 325.75
Hydrophobic surface: 442.667	Hydrophilic surface: 158.58

Pharmacophoric Properties
Hydrogen bond donors: 4	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.