MMsINC Database Search


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MMsINC code: MMs00867811

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C(=O)c1ccc(NC(OCCCC)=O)cc1)CCC(C)C

InChI:

InChI=1/C17H25NO4/c1-4-5-11-22-17(20)18-15-8-6-14(7-9-15)16(19)21-12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5936 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -4.64914	SlogP: 4.2381	Reactive groups: 0

Topological Properties
Globularity: 0.012947	Sterimol/B1: 2.93976	Sterimol/B2: 3.12989	Sterimol/B3: 3.17186
Sterimol/B4: 6.60893	Sterimol/L: 21.6043

Surface and Volume Properties
Accessible surface: 634.073	Positive charged surface: 445.358	Negative charged surface: 188.715	Volume: 316.25
Hydrophobic surface: 471.662	Hydrophilic surface: 162.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.