MMsINC Database Search


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MMsINC code: MMs02714236

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H17NO3/c1-2-15(12-6-4-3-5-7-12)16(19)18-14-10-8-13(9-11-14)17(20)21/h3-11,15H,2H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1483 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.10273	SlogP: 3.5171	Reactive groups: 0

Topological Properties
Globularity: 0.118572	Sterimol/B1: 2.39424	Sterimol/B2: 3.50414	Sterimol/B3: 4.6693
Sterimol/B4: 7.37173	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 530.249	Positive charged surface: 314.872	Negative charged surface: 215.377	Volume: 278.875
Hydrophobic surface: 383.959	Hydrophilic surface: 146.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02714237
PUBCHEM-ZINC00621070