MMsINC Database Search


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MMsINC code: MMs01546679

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C25H25NO4/c1-2-26(18-20-12-6-3-7-13-20)23(27)19-30-24(28)25(29,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,29H,2,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.73 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.49366	SlogP: 4.0923	Reactive groups: 0

Topological Properties
Globularity: 0.148788	Sterimol/B1: 2.57036	Sterimol/B2: 2.88456	Sterimol/B3: 7.4078
Sterimol/B4: 8.4716	Sterimol/L: 16.6582

Surface and Volume Properties
Accessible surface: 711.192	Positive charged surface: 408.181	Negative charged surface: 303.01	Volume: 400.875
Hydrophobic surface: 609.328	Hydrophilic surface: 101.864

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.