MMsINC Database Search


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MMsINC code: MMs02478085

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1c2[nH]c(cc2c2c(NCC2)c1C(=O)C)C(OC)=O

InChI:

InChI=1/C15H16N2O4/c1-7(18)11-12-8(4-5-16-12)9-6-10(15(19)21-3)17-13(9)14(11)20-2/h6,16-17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.755 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.55241	SlogP: 2.13367	Reactive groups: 0

Topological Properties
Globularity: 0.0611502	Sterimol/B1: 2.17446	Sterimol/B2: 4.08943	Sterimol/B3: 4.39107
Sterimol/B4: 6.87005	Sterimol/L: 14.4143

Surface and Volume Properties
Accessible surface: 523.584	Positive charged surface: 384.18	Negative charged surface: 133.652	Volume: 265.625
Hydrophobic surface: 385.62	Hydrophilic surface: 137.964

Pharmacophoric Properties
Hydrogen bond donors: 2	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.