MMsINC Database Search


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MMsINC code: MMs00070756

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC(=O)Nc1ccccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C16H15NO4/c1-20-15-9-12(10-18)7-8-14(15)21-11-16(19)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9571 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.48818	SlogP: 2.5252	Reactive groups: 1

Topological Properties
Globularity: 0.0136742	Sterimol/B1: 2.40087	Sterimol/B2: 2.49827	Sterimol/B3: 3.01032
Sterimol/B4: 7.47435	Sterimol/L: 17.3601

Surface and Volume Properties
Accessible surface: 540.75	Positive charged surface: 349.583	Negative charged surface: 191.167	Volume: 268.75
Hydrophobic surface: 416.018	Hydrophilic surface: 124.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.