MMsINC Database Search


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MMsINC code: MMs03322707

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O(C(=O)C(CC(OC)=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H15NO4/c1-18-13(16)7-10(14(17)19-2)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9804 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.28263	SlogP: 1.9876	Reactive groups: 1

Topological Properties
Globularity: 0.164035	Sterimol/B1: 2.10828	Sterimol/B2: 4.00244	Sterimol/B3: 4.17543
Sterimol/B4: 7.66966	Sterimol/L: 14.4207

Surface and Volume Properties
Accessible surface: 501.815	Positive charged surface: 348.334	Negative charged surface: 149.86	Volume: 248.25
Hydrophobic surface: 402.44	Hydrophilic surface: 99.375

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