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MMsINC code: MMs00058451

Type: Neutral
Formula: C₂₀H₂₉NO₄

SMILES:

O(C(=O)C(CC1CCCN(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/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.602 kcal/mol

Physical Properties
Molecular Weight: 347.455 g/mol	logS: -3.31405	SlogP: 3.2975	Reactive groups: 0

Topological Properties
Globularity: 0.06536	Sterimol/B1: 2.99673	Sterimol/B2: 4.01713	Sterimol/B3: 4.07253
Sterimol/B4: 7.5134	Sterimol/L: 19.0354

Surface and Volume Properties
Accessible surface: 649.605	Positive charged surface: 471.12	Negative charged surface: 178.486	Volume: 356
Hydrophobic surface: 542.502	Hydrophilic surface: 107.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00058452
APOLLO-ZINC04287976