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MMsINC code: MMs00058452

Type: Ionized
Formula: C₂₀H₃₀NO₄+

SMILES:

O(C(=O)C(CC1CCC[NH+](C1)Cc1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)13-17-11-8-12-21(15-17)14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6949 kcal/mol

Physical Properties
Molecular Weight: 348.463 g/mol	logS: -3.28966	SlogP: 1.8804	Reactive groups: 0

Topological Properties
Globularity: 0.0653883	Sterimol/B1: 2.15852	Sterimol/B2: 4.00724	Sterimol/B3: 4.01315
Sterimol/B4: 9.98385	Sterimol/L: 17.7398

Surface and Volume Properties
Accessible surface: 679.54	Positive charged surface: 492.172	Negative charged surface: 187.368	Volume: 364.875
Hydrophobic surface: 564.675	Hydrophilic surface: 114.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00058451
APOLLO-ZINC04287976