MMsINC Database Search


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MMsINC code: MMs01469790

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C24H23NO5/c1-2-28-22-15-9-7-13-20(22)25-23(26)17-30-24(27)19-12-6-8-14-21(19)29-16-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.714 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -5.95891	SlogP: 4.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0321505	Sterimol/B1: 2.48668	Sterimol/B2: 2.86813	Sterimol/B3: 5.07239
Sterimol/B4: 10.5449	Sterimol/L: 17.9487

Surface and Volume Properties
Accessible surface: 741.302	Positive charged surface: 461.28	Negative charged surface: 280.022	Volume: 392.75
Hydrophobic surface: 637.743	Hydrophilic surface: 103.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.