MMsINC Database Search


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MMsINC code: MMs00350604

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O=C1C(C(=O)C)C(N(CCCOC)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H25NO4/c1-12(2)14-6-8-15(9-7-14)17-16(13(3)21)18(22)19(23)20(17)10-5-11-24-4/h6-9,12,16-17H,5,10-11H2,1-4H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8551 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.84917	SlogP: 2.5996	Reactive groups: 0

Topological Properties
Globularity: 0.128438	Sterimol/B1: 2.2758	Sterimol/B2: 4.0829	Sterimol/B3: 4.44148
Sterimol/B4: 10.5471	Sterimol/L: 15.9888

Surface and Volume Properties
Accessible surface: 622.283	Positive charged surface: 417.793	Negative charged surface: 204.49	Volume: 334.375
Hydrophobic surface: 468.187	Hydrophilic surface: 154.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00350607
ASINEX-ZINC04540483