MMsINC Database Search


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MMsINC code: MMs00484416

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C=O

InChI:

InChI=1/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9421 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.46975	SlogP: 2.98937	Reactive groups: 1

Topological Properties
Globularity: 0.0719608	Sterimol/B1: 2.53929	Sterimol/B2: 3.38365	Sterimol/B3: 3.57651
Sterimol/B4: 8.57443	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 557.823	Positive charged surface: 319.324	Negative charged surface: 238.499	Volume: 280.625
Hydrophobic surface: 458.121	Hydrophilic surface: 99.702

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.