MMsINC Database Search


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MMsINC code: MMs01449969

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)c(ccc2)CC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H21NO4/c1-2-16-8-5-11-19-20(13-25-24(16)19)21(26)14-29-23(27)15-28-22-12-6-9-17-7-3-4-10-18(17)22/h3-13,25H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.219 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.78615	SlogP: 4.68837	Reactive groups: 1

Topological Properties
Globularity: 0.00688488	Sterimol/B1: 2.11926	Sterimol/B2: 3.58246	Sterimol/B3: 3.6106
Sterimol/B4: 6.43999	Sterimol/L: 21.8176

Surface and Volume Properties
Accessible surface: 690.477	Positive charged surface: 385.232	Negative charged surface: 286.503	Volume: 376
Hydrophobic surface: 555.052	Hydrophilic surface: 135.425

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.