MMsINC Database Search


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MMsINC code: MMs01771623

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(=O)C1)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-21-14-9-7-12(8-10-14)15-11-16(19)17(20)18(15)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2667 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.66137	SlogP: 2.8378	Reactive groups: 0

Topological Properties
Globularity: 0.242589	Sterimol/B1: 2.39474	Sterimol/B2: 4.38526	Sterimol/B3: 5.3091
Sterimol/B4: 7.07607	Sterimol/L: 12.5608

Surface and Volume Properties
Accessible surface: 499.437	Positive charged surface: 296.943	Negative charged surface: 202.494	Volume: 269.75
Hydrophobic surface: 405.672	Hydrophilic surface: 93.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.