MMsINC Database Search


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MMsINC code: MMs00592120

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)CCC

InChI:

InChI=1/C20H19NO4/c1-2-5-14-8-10-15(11-9-14)25-18(22)12-13-21-19(23)16-6-3-4-7-17(16)20(21)24/h3-4,6-11H,2,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1964 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.46151	SlogP: 3.23077	Reactive groups: 0

Topological Properties
Globularity: 0.0163968	Sterimol/B1: 2.64377	Sterimol/B2: 3.30263	Sterimol/B3: 3.68728
Sterimol/B4: 4.32165	Sterimol/L: 21.3798

Surface and Volume Properties
Accessible surface: 630.149	Positive charged surface: 370.969	Negative charged surface: 259.18	Volume: 325.75
Hydrophobic surface: 497.602	Hydrophilic surface: 132.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.