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MMsINC code: MMs01717912

Type: Ionized
Formula: C₂₀H₃₄NO₄+

SMILES:

O(CC(O)C[NH2+]CC(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/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1661 kcal/mol

Physical Properties
Molecular Weight: 352.495 g/mol	logS: -4.12955	SlogP: 2.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0232089	Sterimol/B1: 2.31588	Sterimol/B2: 2.56037	Sterimol/B3: 4.1425
Sterimol/B4: 8.40614	Sterimol/L: 21.5668

Surface and Volume Properties
Accessible surface: 722.689	Positive charged surface: 562.474	Negative charged surface: 160.215	Volume: 381.25
Hydrophobic surface: 581.777	Hydrophilic surface: 140.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01717911
ENAMINE-ZINC07000424