MMsINC Database Search


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MMsINC code: MMs00446972

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C)C

InChI:

InChI=1/C15H16N2O3/c1-9(18)17-8-13-11(7-14(17)15(19)20-2)10-5-3-4-6-12(10)16-13/h3-6,14,16H,7-8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3495 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.46724	SlogP: 1.88047	Reactive groups: 0

Topological Properties
Globularity: 0.0560677	Sterimol/B1: 2.05157	Sterimol/B2: 2.45502	Sterimol/B3: 4.17785
Sterimol/B4: 7.46159	Sterimol/L: 14.6832

Surface and Volume Properties
Accessible surface: 493.646	Positive charged surface: 335.396	Negative charged surface: 152.378	Volume: 254.25
Hydrophobic surface: 407.255	Hydrophilic surface: 86.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.