MMsINC Database Search


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MMsINC code: MMs00292165

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

OC(=O)C1CC=C(CC1C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H19NO4/c1-10-3-8-14(17(21)22)15(9-10)16(20)18-13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7617 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.15694	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0894097	Sterimol/B1: 2.05952	Sterimol/B2: 3.45926	Sterimol/B3: 3.68078
Sterimol/B4: 8.58919	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 530.641	Positive charged surface: 336.077	Negative charged surface: 194.564	Volume: 287.5
Hydrophobic surface: 385.014	Hydrophilic surface: 145.627

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00292166
ASINEX-ZINC03893698