MMsINC Database Search


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MMsINC code: MMs02805368

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1ncccc1)CC

InChI:

InChI=1/C17H16N2O3/c1-2-22-17(21)15-14(11-7-3-4-8-12(11)19-15)16(20)13-9-5-6-10-18-13/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)=70.8311 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.97034	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.123727	Sterimol/B1: 3.85205	Sterimol/B2: 4.43986	Sterimol/B3: 4.90071
Sterimol/B4: 6.74428	Sterimol/L: 14.1873

Surface and Volume Properties
Accessible surface: 536.037	Positive charged surface: 340.852	Negative charged surface: 191.636	Volume: 281.5
Hydrophobic surface: 423.722	Hydrophilic surface: 112.315

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.