MMsINC Database Search


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MMsINC code: MMs03467123

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(C)C)c1ccc(cc1)\C=C/C(=O)NCC(OCC)=O

InChI:

InChI=1/C16H21NO4/c1-4-20-16(19)11-17-15(18)10-7-13-5-8-14(9-6-13)21-12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,18)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4719 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.47701	SlogP: 2.1663	Reactive groups: 1

Topological Properties
Globularity: 0.02676	Sterimol/B1: 2.56584	Sterimol/B2: 2.76412	Sterimol/B3: 3.57115
Sterimol/B4: 7.90682	Sterimol/L: 18.6806

Surface and Volume Properties
Accessible surface: 594.556	Positive charged surface: 402.177	Negative charged surface: 192.378	Volume: 290.375
Hydrophobic surface: 441.466	Hydrophilic surface: 153.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.