MMsINC Database Search


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MMsINC code: MMs00939455

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(C=C(NC(=O)c3ccc(OCCCC)cc3)C1=O)cccc2

InChI:

InChI=1/C20H19NO4/c1-2-3-12-24-16-10-8-14(9-11-16)19(22)21-17-13-15-6-4-5-7-18(15)25-20(17)23/h4-11,13H,2-3,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.667 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.8716	SlogP: 3.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0171336	Sterimol/B1: 3.09997	Sterimol/B2: 3.11294	Sterimol/B3: 3.59602
Sterimol/B4: 5.61359	Sterimol/L: 21.5623

Surface and Volume Properties
Accessible surface: 616.102	Positive charged surface: 367.09	Negative charged surface: 249.012	Volume: 323.75
Hydrophobic surface: 497.077	Hydrophilic surface: 119.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.