MMsINC Database Search


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MMsINC code: MMs01406446

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O(c1ccccc1C(OCC(=O)NCCc1ccc(OC)cc1)=O)c1ccccc1

InChI:

InChI=1/C24H23NO5/c1-28-19-13-11-18(12-14-19)15-16-25-23(26)17-29-24(27)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.411 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -5.60164	SlogP: 4.00317	Reactive groups: 0

Topological Properties
Globularity: 0.0267802	Sterimol/B1: 3.10425	Sterimol/B2: 4.65569	Sterimol/B3: 4.76304
Sterimol/B4: 4.94709	Sterimol/L: 24.7375

Surface and Volume Properties
Accessible surface: 738.159	Positive charged surface: 475.112	Negative charged surface: 263.047	Volume: 394.5
Hydrophobic surface: 639.433	Hydrophilic surface: 98.726

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.