MMsINC Database Search


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MMsINC code: MMs02274495

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O1C(=CC(OC)=CC1=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1528 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.64066	SlogP: 1.70477	Reactive groups: 0

Topological Properties
Globularity: 0.0624687	Sterimol/B1: 2.27867	Sterimol/B2: 2.38907	Sterimol/B3: 4.3238
Sterimol/B4: 8.41458	Sterimol/L: 15.4983

Surface and Volume Properties
Accessible surface: 521.066	Positive charged surface: 323.395	Negative charged surface: 197.671	Volume: 273.875
Hydrophobic surface: 427.414	Hydrophilic surface: 93.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.