MMsINC Database Search


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MMsINC code: MMs01328768

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C25H23NO4/c27-23(26-17-9-12-19-10-3-1-4-11-19)18-30-25(29)22-16-8-7-15-21(22)24(28)20-13-5-2-6-14-20/h1-8,10-11,13-16H,9,12,17-18H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.506 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.04313	SlogP: 3.82337	Reactive groups: 0

Topological Properties
Globularity: 0.0397541	Sterimol/B1: 3.78007	Sterimol/B2: 4.55712	Sterimol/B3: 5.11371
Sterimol/B4: 7.22011	Sterimol/L: 20.3851

Surface and Volume Properties
Accessible surface: 730.179	Positive charged surface: 428.815	Negative charged surface: 301.364	Volume: 396.125
Hydrophobic surface: 628.67	Hydrophilic surface: 101.509

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.