MMsINC Database Search


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MMsINC code: MMs00112469

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)C(C(C)c1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-13(14-8-4-2-5-9-14)16(18(21)22)12-17(20)19-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9292 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.5658	SlogP: 3.5197	Reactive groups: 0

Topological Properties
Globularity: 0.0842507	Sterimol/B1: 2.15515	Sterimol/B2: 2.26568	Sterimol/B3: 5.48291
Sterimol/B4: 5.88078	Sterimol/L: 16.5594

Surface and Volume Properties
Accessible surface: 548.226	Positive charged surface: 337.625	Negative charged surface: 210.601	Volume: 293.5
Hydrophobic surface: 433.818	Hydrophilic surface: 114.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00112470
ASINEX-ZINC00297072