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MMsINC code: MMs02824051

Type: Ionized
Formula: C₂₁H₃₂NO₃+

SMILES:

O(CC(O)C[NH2+]C(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/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5071 kcal/mol

Physical Properties
Molecular Weight: 346.491 g/mol	logS: -4.17476	SlogP: 2.47747	Reactive groups: 0

Topological Properties
Globularity: 0.0469561	Sterimol/B1: 2.57815	Sterimol/B2: 4.53644	Sterimol/B3: 4.8167
Sterimol/B4: 6.32436	Sterimol/L: 18.6224

Surface and Volume Properties
Accessible surface: 645.969	Positive charged surface: 483.803	Negative charged surface: 162.166	Volume: 366.625
Hydrophobic surface: 530.694	Hydrophilic surface: 115.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02824050
PUBCHEM-ZINC01846186