MMsINC Database Search


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MMsINC code: MMs01038462

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1CCc2c(cccc2)C1C(=O)NCC1OCCc2c1cccc2

InChI:

InChI=1/C20H21NO3/c22-20(19-17-8-4-2-6-15(17)10-12-24-19)21-13-18-16-7-3-1-5-14(16)9-11-23-18/h1-8,18-19H,9-13H2,(H,21,22)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.213 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.95193	SlogP: 2.92154	Reactive groups: 0

Topological Properties
Globularity: 0.115817	Sterimol/B1: 3.27459	Sterimol/B2: 4.09648	Sterimol/B3: 4.3302
Sterimol/B4: 5.83105	Sterimol/L: 15.7381

Surface and Volume Properties
Accessible surface: 585.633	Positive charged surface: 388.79	Negative charged surface: 196.843	Volume: 315.5
Hydrophobic surface: 538.453	Hydrophilic surface: 47.18

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.