MMsINC Database Search


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MMsINC code: MMs00612111

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4539 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.79807	SlogP: 2.65437	Reactive groups: 0

Topological Properties
Globularity: 0.0618729	Sterimol/B1: 2.09946	Sterimol/B2: 3.58775	Sterimol/B3: 3.6469
Sterimol/B4: 8.30319	Sterimol/L: 15.4162

Surface and Volume Properties
Accessible surface: 522.195	Positive charged surface: 338.173	Negative charged surface: 184.022	Volume: 263.875
Hydrophobic surface: 464.356	Hydrophilic surface: 57.839

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.