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MMsINC code: MMs01717911

Type: Neutral
Formula: C₂₀H₃₃NO₄

SMILES:

O(CC(O)CNCC(CCCC)CC)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C20H33NO4/c1-5-7-8-16(6-2)12-21-13-18(23)14-25-19-10-9-17(15(3)22)11-20(19)24-4/h9-11,16,18,21,23H,5-8,12-14H2,1-4H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1564 kcal/mol

Physical Properties
Molecular Weight: 351.487 g/mol	logS: -4.15394	SlogP: 3.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0371265	Sterimol/B1: 2.14827	Sterimol/B2: 2.49229	Sterimol/B3: 5.03496
Sterimol/B4: 8.43614	Sterimol/L: 20.1285

Surface and Volume Properties
Accessible surface: 709.52	Positive charged surface: 526.514	Negative charged surface: 183.006	Volume: 372
Hydrophobic surface: 563.372	Hydrophilic surface: 146.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01717912
ENAMINE-ZINC07000424