MMsINC Database Search


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MMsINC code: MMs02805376

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1cccnc1)CC

InChI:

InChI=1/C17H16N2O3/c1-2-22-17(21)15-14(12-7-3-4-8-13(12)19-15)16(20)11-6-5-9-18-10-11/h3-10,16,19-20H,2H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6537 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.81742	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.107695	Sterimol/B1: 3.12164	Sterimol/B2: 4.53089	Sterimol/B3: 5.67783
Sterimol/B4: 6.27144	Sterimol/L: 13.8713

Surface and Volume Properties
Accessible surface: 524.37	Positive charged surface: 330.275	Negative charged surface: 190.095	Volume: 282.625
Hydrophobic surface: 398.694	Hydrophilic surface: 125.676

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.