MMsINC Database Search


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MMsINC code: MMs01755104

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O1CCC(CC1C(C)C)(CC(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H31NO3/c1-16(2)19-14-21(8-11-25-19,18-6-4-17(3)5-7-18)15-20(23)22-9-12-24-13-10-22/h4-7,16,19H,8-15H2,1-3H3/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.452 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -3.3087	SlogP: 3.31672	Reactive groups: 0

Topological Properties
Globularity: 0.179799	Sterimol/B1: 2.07866	Sterimol/B2: 3.28916	Sterimol/B3: 5.62048
Sterimol/B4: 9.49127	Sterimol/L: 15.4688

Surface and Volume Properties
Accessible surface: 608.994	Positive charged surface: 480.457	Negative charged surface: 128.537	Volume: 360.25
Hydrophobic surface: 544.397	Hydrophilic surface: 64.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.