MMsINC Database Search


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MMsINC code: MMs03243998

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

O(C(=O)C(C(C(NC(=O)C)c1ccccc1)CC)C(OCC)=O)CC

InChI:

InChI=1/C19H27NO5/c1-5-15(16(18(22)24-6-2)19(23)25-7-3)17(20-13(4)21)14-11-9-8-10-12-14/h8-12,15-17H,5-7H2,1-4H3,(H,20,21)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2301 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -3.68437	SlogP: 2.7279	Reactive groups: 0

Topological Properties
Globularity: 0.2567	Sterimol/B1: 2.57074	Sterimol/B2: 4.85762	Sterimol/B3: 5.22026
Sterimol/B4: 7.98582	Sterimol/L: 15.2107

Surface and Volume Properties
Accessible surface: 615.082	Positive charged surface: 407.037	Negative charged surface: 208.045	Volume: 344.25
Hydrophobic surface: 499.301	Hydrophilic surface: 115.781

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.