MMsINC Database Search


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MMsINC code: MMs01459160

Type: Neutral
Formula: C₂₀H₂₉NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C20H29NO4/c1-3-4-13-24-17-11-9-16(10-12-17)20(23)25-14-19(22)21-18-8-6-5-7-15(18)2/h9-12,15,18H,3-8,13-14H2,1-2H3,(H,21,22)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5693 kcal/mol

Physical Properties
Molecular Weight: 347.455 g/mol	logS: -4.70667	SlogP: 3.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0272835	Sterimol/B1: 2.53365	Sterimol/B2: 3.7659	Sterimol/B3: 3.9091
Sterimol/B4: 7.66051	Sterimol/L: 21.2606

Surface and Volume Properties
Accessible surface: 679.144	Positive charged surface: 481.306	Negative charged surface: 197.839	Volume: 356
Hydrophobic surface: 555.373	Hydrophilic surface: 123.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.