MMsINC Database Search


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MMsINC code: MMs01418885

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C16H21NO4/c1-11(2)15(16(19)21-4)17-14(18)10-7-12-5-8-13(20-3)9-6-12/h5-11,15H,1-4H3,(H,17,18)/b10-7+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7968 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.22613	SlogP: 2.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0343134	Sterimol/B1: 2.09815	Sterimol/B2: 2.35247	Sterimol/B3: 3.94187
Sterimol/B4: 6.7048	Sterimol/L: 18.3965

Surface and Volume Properties
Accessible surface: 563.187	Positive charged surface: 389.982	Negative charged surface: 173.205	Volume: 290.75
Hydrophobic surface: 453.467	Hydrophilic surface: 109.72

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

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.