MMsINC Database Search


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MMsINC code: MMs02701925

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1ccccc1C

InChI:

InChI=1/C19H19NO3/c1-14-7-3-6-10-18(14)23-12-11-20-13-16(19(21)22-2)15-8-4-5-9-17(15)20/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7808 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.95571	SlogP: 4.08172	Reactive groups: 0

Topological Properties
Globularity: 0.104839	Sterimol/B1: 1.9929	Sterimol/B2: 5.39386	Sterimol/B3: 6.57379
Sterimol/B4: 6.73605	Sterimol/L: 16.2827

Surface and Volume Properties
Accessible surface: 587.921	Positive charged surface: 372.918	Negative charged surface: 209.62	Volume: 311.25
Hydrophobic surface: 537.915	Hydrophilic surface: 50.006

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.