MMsINC Database Search


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MMsINC code: MMs01442808

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)N(C)C1CCCCC1)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-21(15-8-3-2-4-9-15)18(22)13-25-20(24)17-12-11-14-7-5-6-10-16(14)19(17)23/h5-7,10-12,15,23H,2-4,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6679 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.82026	SlogP: 3.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0269116	Sterimol/B1: 2.0379	Sterimol/B2: 3.54645	Sterimol/B3: 3.72664
Sterimol/B4: 6.4663	Sterimol/L: 19.7272

Surface and Volume Properties
Accessible surface: 609.729	Positive charged surface: 409.441	Negative charged surface: 190.02	Volume: 330.375
Hydrophobic surface: 511.976	Hydrophilic surface: 97.753

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.