MMsINC Database Search


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MMsINC code: MMs02670314

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1N=C(CC1CC(O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO3/c1-21-15-9-7-13(8-10-15)17-11-16(22-19-17)12-18(20)14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9838 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.76561	SlogP: 3.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0385058	Sterimol/B1: 2.17569	Sterimol/B2: 3.64636	Sterimol/B3: 3.87644
Sterimol/B4: 5.47493	Sterimol/L: 19.3349

Surface and Volume Properties
Accessible surface: 559.319	Positive charged surface: 357.265	Negative charged surface: 202.054	Volume: 293.875
Hydrophobic surface: 478.128	Hydrophilic surface: 81.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.