MMsINC Database Search


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MMsINC code: MMs02690518

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)c1c(nc(cc1C(OC)=O)C)-c1ccccc1)C

InChI:

InChI=1/C16H15NO4/c1-10-9-12(15(18)20-2)13(16(19)21-3)14(17-10)11-7-5-4-6-8-11/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1897 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.59877	SlogP: 2.63022	Reactive groups: 0

Topological Properties
Globularity: 0.0676828	Sterimol/B1: 2.05419	Sterimol/B2: 3.24431	Sterimol/B3: 3.30096
Sterimol/B4: 9.63967	Sterimol/L: 14.824

Surface and Volume Properties
Accessible surface: 524.415	Positive charged surface: 366.895	Negative charged surface: 155.328	Volume: 268.625
Hydrophobic surface: 464.988	Hydrophilic surface: 59.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.