MMsINC Database Search


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MMsINC code: MMs03811614

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1ccc(cc1)CCCC)C(O)=O)C

InChI:

InChI=1/C17H26N2O4/c1-3-4-5-13-6-8-14(9-7-13)19-16(20)12-15(17(21)22)18-10-11-23-2/h6-9,15,18H,3-5,10-12H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8266 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -3.39389	SlogP: 2.04697	Reactive groups: 0

Topological Properties
Globularity: 0.0522388	Sterimol/B1: 2.6795	Sterimol/B2: 5.10714	Sterimol/B3: 5.32075
Sterimol/B4: 5.52008	Sterimol/L: 19.3018

Surface and Volume Properties
Accessible surface: 641.849	Positive charged surface: 483.436	Negative charged surface: 158.413	Volume: 326
Hydrophobic surface: 490.038	Hydrophilic surface: 151.811

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.