MMsINC Database Search


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MMsINC code: MMs02893507

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C18H16N2O3/c1-2-11-23-18(22)16-15(12-7-3-4-8-13(12)20-16)17(21)14-9-5-6-10-19-14/h2-10,17,20-21H,1,11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2867 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.13936	SlogP: 3.0829	Reactive groups: 0

Topological Properties
Globularity: 0.108533	Sterimol/B1: 3.42069	Sterimol/B2: 4.79867	Sterimol/B3: 4.89999
Sterimol/B4: 6.80571	Sterimol/L: 14.9796

Surface and Volume Properties
Accessible surface: 559.897	Positive charged surface: 335.143	Negative charged surface: 221.603	Volume: 296
Hydrophobic surface: 411.081	Hydrophilic surface: 148.816

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.