MMsINC Database Search


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MMsINC code: MMs02215325

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O1C(=O)C(Cc2c3c([nH]c2)cccc3)C(OC1(C)C)=O

InChI:

InChI=1/C15H15NO4/c1-15(2)19-13(17)11(14(18)20-15)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,16H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7529 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.14185	SlogP: 2.16267	Reactive groups: 0

Topological Properties
Globularity: 0.0920761	Sterimol/B1: 2.36338	Sterimol/B2: 4.55649	Sterimol/B3: 4.64539
Sterimol/B4: 5.08698	Sterimol/L: 13.1373

Surface and Volume Properties
Accessible surface: 473.828	Positive charged surface: 265.856	Negative charged surface: 204.987	Volume: 251.875
Hydrophobic surface: 310.475	Hydrophilic surface: 163.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.