MMsINC Database Search


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MMsINC code: MMs01722768

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NC(C(CC)C)C(OC)=O

InChI:

InChI=1/C17H23NO4/c1-5-12(2)16(17(20)22-4)18-15(19)11-8-13-6-9-14(21-3)10-7-13/h6-12,16H,5H2,1-4H3,(H,18,19)/b11-8+/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1987 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.74135	SlogP: 2.4123	Reactive groups: 0

Topological Properties
Globularity: 0.0519301	Sterimol/B1: 2.14363	Sterimol/B2: 2.30802	Sterimol/B3: 4.90572
Sterimol/B4: 6.87328	Sterimol/L: 18.5842

Surface and Volume Properties
Accessible surface: 594.016	Positive charged surface: 404.7	Negative charged surface: 189.315	Volume: 309.75
Hydrophobic surface: 480.77	Hydrophilic surface: 113.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.