MMsINC Database Search


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MMsINC code: MMs01546676

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C25H23NO4/c27-23(26-16-15-19-9-7-8-10-20(19)17-26)18-30-24(28)25(29,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,29H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.099 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.35032	SlogP: 3.62847	Reactive groups: 0

Topological Properties
Globularity: 0.127348	Sterimol/B1: 2.19369	Sterimol/B2: 4.00622	Sterimol/B3: 5.14437
Sterimol/B4: 9.00712	Sterimol/L: 17.512

Surface and Volume Properties
Accessible surface: 685.265	Positive charged surface: 404.055	Negative charged surface: 281.21	Volume: 390
Hydrophobic surface: 602.601	Hydrophilic surface: 82.664

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.