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MMsINC code: MMs01807984

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)CN1CCCCC1CCO

InChI:

InChI=1/C21H23NO3/c23-12-10-17-6-3-4-11-22(17)14-16-13-20(24)25-19-9-8-15-5-1-2-7-18(15)21(16)19/h1-2,5,7-9,13,17,23H,3-4,6,10-12,14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.53 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.30974	SlogP: 3.3791	Reactive groups: 0

Topological Properties
Globularity: 0.165534	Sterimol/B1: 2.53821	Sterimol/B2: 2.95058	Sterimol/B3: 4.55522
Sterimol/B4: 9.66775	Sterimol/L: 12.6913

Surface and Volume Properties
Accessible surface: 544.066	Positive charged surface: 353.633	Negative charged surface: 182.448	Volume: 328.5
Hydrophobic surface: 419.823	Hydrophilic surface: 124.243

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

MMs01807985
IBS-ZINC02224036