MMsINC Database Search


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MMsINC code: MMs00453022

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C(C)C)CCCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H26N2O4/c1-13(2)23-11-7-10-18-17(21)19-15(16(20)22-3)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H2,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1269 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.8407	SlogP: 1.88497	Reactive groups: 1

Topological Properties
Globularity: 0.0464791	Sterimol/B1: 2.67009	Sterimol/B2: 4.24192	Sterimol/B3: 5.70869
Sterimol/B4: 7.24388	Sterimol/L: 17.3646

Surface and Volume Properties
Accessible surface: 654.186	Positive charged surface: 466.32	Negative charged surface: 187.866	Volume: 328.375
Hydrophobic surface: 524.995	Hydrophilic surface: 129.191

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.