MMsINC Database Search


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MMsINC code: MMs03607657

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-23-16-10-5-9-15(13-16)18(14-7-3-2-4-8-14)20-12-6-11-17(20)19(21)22/h2-5,7-10,13,17-18H,6,11-12H2,1H3,(H,21,22)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.347 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.62283	SlogP: 3.4291	Reactive groups: 0

Topological Properties
Globularity: 0.200619	Sterimol/B1: 3.26291	Sterimol/B2: 5.09193	Sterimol/B3: 5.84652
Sterimol/B4: 6.15385	Sterimol/L: 13.3628

Surface and Volume Properties
Accessible surface: 532.613	Positive charged surface: 370.268	Negative charged surface: 162.346	Volume: 307.875
Hydrophobic surface: 464.824	Hydrophilic surface: 67.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.