MMsINC Database Search


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MMsINC code: MMs01525883

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H15NO5/c1-19-12-6-4-11(5-7-12)15(18)21-10-14(17)16-9-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2948 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -3.50903	SlogP: 2.0278	Reactive groups: 0

Topological Properties
Globularity: 0.0171218	Sterimol/B1: 1.969	Sterimol/B2: 3.00718	Sterimol/B3: 3.46983
Sterimol/B4: 6.06142	Sterimol/L: 19.5093

Surface and Volume Properties
Accessible surface: 561.145	Positive charged surface: 340.246	Negative charged surface: 220.899	Volume: 269.125
Hydrophobic surface: 438.653	Hydrophilic surface: 122.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.