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MMsINC code: MMs03462870

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

OC1C2(CC(=O)CC1(CN(C2)CCC(C)C)CO)Cc1ccccc1

InChI:

InChI=1/C21H31NO3/c1-16(2)8-9-22-13-20(10-17-6-4-3-5-7-17)11-18(24)12-21(14-22,15-23)19(20)25/h3-7,16,19,23,25H,8-15H2,1-2H3/t19-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.734 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -2.76679	SlogP: 2.27967	Reactive groups: 0

Topological Properties
Globularity: 0.149382	Sterimol/B1: 3.99547	Sterimol/B2: 4.06763	Sterimol/B3: 4.3188
Sterimol/B4: 7.8546	Sterimol/L: 14.1684

Surface and Volume Properties
Accessible surface: 589.799	Positive charged surface: 413.289	Negative charged surface: 176.51	Volume: 354.25
Hydrophobic surface: 444.769	Hydrophilic surface: 145.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03462871
PUBCHEM-ZINC05962623