MMsINC Database Search


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MMsINC code: MMs02432391

Type: Neutral
Formula: C₂₁H₃₉NO₃

SMILES:

O(C(=O)C(O)(C1CCC(CC1)C)C1CCCCC1)CCN(CC)CC

InChI:

InChI=1/C21H39NO3/c1-4-22(5-2)15-16-25-20(23)21(24,18-9-7-6-8-10-18)19-13-11-17(3)12-14-19/h17-19,24H,4-16H2,1-3H3/t17-,19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7299 kcal/mol

Physical Properties
Molecular Weight: 353.547 g/mol	logS: -5.21244	SlogP: 4.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0994001	Sterimol/B1: 2.37198	Sterimol/B2: 3.12995	Sterimol/B3: 5.51155
Sterimol/B4: 7.60468	Sterimol/L: 16.7759

Surface and Volume Properties
Accessible surface: 623.204	Positive charged surface: 492.036	Negative charged surface: 131.169	Volume: 379
Hydrophobic surface: 523.602	Hydrophilic surface: 99.602

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

MMs02432392
NCID-ZINC05047923