MMsINC Database Search


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MMsINC code: MMs00465794

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(C(OC)=O)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H15NO4/c1-20-15(18)14(12-8-4-2-5-9-12)21-16(19)17-13-10-6-3-7-11-13/h2-11,14H,1H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.787 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.83986	SlogP: 3.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0643628	Sterimol/B1: 2.08825	Sterimol/B2: 2.72831	Sterimol/B3: 4.21404
Sterimol/B4: 7.90067	Sterimol/L: 15.7252

Surface and Volume Properties
Accessible surface: 546.013	Positive charged surface: 338.554	Negative charged surface: 207.459	Volume: 270.875
Hydrophobic surface: 470.038	Hydrophilic surface: 75.975

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.