MMsINC Database Search


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MMsINC code: MMs01595388

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C18H25NO4/c1-12-4-3-5-16(13(12)2)19-17(21)11-23-18(22)15-8-6-14(10-20)7-9-15/h6-9,12-13,16,20H,3-5,10-11H2,1-2H3,(H,19,21)/t12-,13+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5682 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.89833	SlogP: 2.543	Reactive groups: 0

Topological Properties
Globularity: 0.0511857	Sterimol/B1: 2.62566	Sterimol/B2: 3.52315	Sterimol/B3: 4.47703
Sterimol/B4: 5.3057	Sterimol/L: 19.1536

Surface and Volume Properties
Accessible surface: 596.723	Positive charged surface: 405.837	Negative charged surface: 190.886	Volume: 318.875
Hydrophobic surface: 425.874	Hydrophilic surface: 170.849

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

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.