MMsINC Database Search


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MMsINC code: MMs00007349

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O1c2c(ccc(NC(=O)C3NC(=O)CC3)c2)C(=CC1=O)C

InChI:

InChI=1/C15H14N2O4/c1-8-6-14(19)21-12-7-9(2-3-10(8)12)16-15(20)11-4-5-13(18)17-11/h2-3,6-7,11H,4-5H2,1H3,(H,16,20)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3395 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.70859	SlogP: 1.226	Reactive groups: 0

Topological Properties
Globularity: 0.0256945	Sterimol/B1: 2.72684	Sterimol/B2: 2.95644	Sterimol/B3: 3.43499
Sterimol/B4: 6.41153	Sterimol/L: 15.6731

Surface and Volume Properties
Accessible surface: 504.88	Positive charged surface: 296.051	Negative charged surface: 208.83	Volume: 256.125
Hydrophobic surface: 321.967	Hydrophilic surface: 182.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.