MMsINC Database Search


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MMsINC code: MMs01245692

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1C)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C17H17NO3/c1-12-8-6-7-11-15(12)17(20)21-13(2)16(19)18-14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5575 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.56417	SlogP: 3.17902	Reactive groups: 0

Topological Properties
Globularity: 0.0464822	Sterimol/B1: 2.14059	Sterimol/B2: 2.52693	Sterimol/B3: 4.65988
Sterimol/B4: 6.74243	Sterimol/L: 16.7412

Surface and Volume Properties
Accessible surface: 544.695	Positive charged surface: 315.122	Negative charged surface: 229.573	Volume: 282.125
Hydrophobic surface: 466.604	Hydrophilic surface: 78.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.