MMsINC Database Search


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MMsINC code: MMs02191206

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H13NO4/c1-2-19-14(17)11-5-7-13(8-6-11)20-15(18)12-4-3-9-16-10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.007 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.94974	SlogP: 2.4775	Reactive groups: 0

Topological Properties
Globularity: 0.0335844	Sterimol/B1: 2.64697	Sterimol/B2: 2.94246	Sterimol/B3: 3.73255
Sterimol/B4: 4.96937	Sterimol/L: 18.6198

Surface and Volume Properties
Accessible surface: 525.186	Positive charged surface: 338.726	Negative charged surface: 186.46	Volume: 253.125
Hydrophobic surface: 415.483	Hydrophilic surface: 109.703

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.