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MMsINC code: MMs02824050

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O(CC(O)CNC(C)(C)C)c1c2CC3(CCCCC3)C(=O)c2ccc1

InChI:

InChI=1/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8963 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -4.19915	SlogP: 3.50367	Reactive groups: 0

Topological Properties
Globularity: 0.0448416	Sterimol/B1: 2.34038	Sterimol/B2: 4.21678	Sterimol/B3: 5.02144
Sterimol/B4: 5.81694	Sterimol/L: 19.264

Surface and Volume Properties
Accessible surface: 638.457	Positive charged surface: 455.936	Negative charged surface: 182.521	Volume: 359
Hydrophobic surface: 509.186	Hydrophilic surface: 129.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02824051
PUBCHEM-ZINC01846186