MMsINC Database Search


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MMsINC code: MMs00529719

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCOc1ccccc1

InChI:

InChI=1/C16H15NO4/c18-16(12-6-7-14-15(10-12)21-11-20-14)17-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8253 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.33083	SlogP: 2.2241	Reactive groups: 0

Topological Properties
Globularity: 0.0367759	Sterimol/B1: 2.71069	Sterimol/B2: 3.10655	Sterimol/B3: 3.62542
Sterimol/B4: 6.08431	Sterimol/L: 17.605

Surface and Volume Properties
Accessible surface: 538.603	Positive charged surface: 336.041	Negative charged surface: 202.562	Volume: 266.875
Hydrophobic surface: 438.143	Hydrophilic surface: 100.46

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.