MMsINC Database Search


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MMsINC code: MMs02805330

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCN(CC1CO)C(OCC1c2c(-c3c1cccc3)cccc2)=O

InChI:

InChI=1/C20H21NO4/c22-12-14-11-21(9-10-24-14)20(23)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19,22H,9-13H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4756 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.07559	SlogP: 2.6286	Reactive groups: 0

Topological Properties
Globularity: 0.0568825	Sterimol/B1: 2.65595	Sterimol/B2: 3.48313	Sterimol/B3: 4.47717
Sterimol/B4: 7.58425	Sterimol/L: 17.5862

Surface and Volume Properties
Accessible surface: 594.844	Positive charged surface: 391.536	Negative charged surface: 193.294	Volume: 327
Hydrophobic surface: 498.434	Hydrophilic surface: 96.41

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.