MMsINC Database Search


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MMsINC code: MMs00592330

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(Cc1ccc(cc1)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-13-7-9-14(10-8-13)12-21-16(19)11-18-17(20)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2898 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.181	SlogP: 2.73462	Reactive groups: 1

Topological Properties
Globularity: 0.0283388	Sterimol/B1: 3.29676	Sterimol/B2: 3.61676	Sterimol/B3: 3.61867
Sterimol/B4: 4.66853	Sterimol/L: 19.685

Surface and Volume Properties
Accessible surface: 566.298	Positive charged surface: 324.003	Negative charged surface: 242.295	Volume: 282.375
Hydrophobic surface: 474.718	Hydrophilic surface: 91.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.