MMsINC Database Search


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MMsINC code: MMs00074166

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-2-15(14-6-4-3-5-7-14)18(20)19-11-13-8-9-16-17(10-13)22-12-21-16/h3-10,15H,2,11-12H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7423 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.03247	SlogP: 3.4917	Reactive groups: 0

Topological Properties
Globularity: 0.0844827	Sterimol/B1: 2.43566	Sterimol/B2: 3.34919	Sterimol/B3: 4.35427
Sterimol/B4: 6.35549	Sterimol/L: 17.4256

Surface and Volume Properties
Accessible surface: 565.355	Positive charged surface: 364.493	Negative charged surface: 200.861	Volume: 294.75
Hydrophobic surface: 445.61	Hydrophilic surface: 119.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.