MMsINC Database Search


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MMsINC code: MMs01488129

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C23H21NO4/c25-15-18-10-12-19(13-11-18)23(27)28-16-22(26)24-21-9-5-4-8-20(21)14-17-6-2-1-3-7-17/h1-13,25H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.87 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.33699	SlogP: 3.83157	Reactive groups: 0

Topological Properties
Globularity: 0.0609653	Sterimol/B1: 2.19272	Sterimol/B2: 2.2962	Sterimol/B3: 5.52685
Sterimol/B4: 9.26349	Sterimol/L: 18.8517

Surface and Volume Properties
Accessible surface: 663.196	Positive charged surface: 389.537	Negative charged surface: 273.658	Volume: 365.375
Hydrophobic surface: 532.87	Hydrophilic surface: 130.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.