MMsINC Database Search


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MMsINC code: MMs00702034

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C19H23NO3/c1-22-17-12-16(13-18(14-17)23-2)19(21)20-11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3408 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.17813	SlogP: 3.45647	Reactive groups: 0

Topological Properties
Globularity: 0.0250278	Sterimol/B1: 2.66322	Sterimol/B2: 3.61542	Sterimol/B3: 3.61964
Sterimol/B4: 6.9164	Sterimol/L: 20.624

Surface and Volume Properties
Accessible surface: 624.242	Positive charged surface: 441.142	Negative charged surface: 183.101	Volume: 321.25
Hydrophobic surface: 558.772	Hydrophilic surface: 65.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.