MMsINC Database Search


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MMsINC code: MMs00523697

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1c2CCc3c(n(nc3C(OCC)=O)-c3ccccc3)-c2cc1

InChI:

InChI=1/C18H16N2O3/c1-2-22-18(21)16-14-8-9-15-13(10-11-23-15)17(14)20(19-16)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2054 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.7663	SlogP: 3.40754	Reactive groups: 0

Topological Properties
Globularity: 0.0400948	Sterimol/B1: 2.75296	Sterimol/B2: 3.1275	Sterimol/B3: 4.59814
Sterimol/B4: 7.6557	Sterimol/L: 15.0338

Surface and Volume Properties
Accessible surface: 549.889	Positive charged surface: 331.989	Negative charged surface: 217.9	Volume: 291.75
Hydrophobic surface: 458.293	Hydrophilic surface: 91.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.