MMsINC Database Search


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MMsINC code: MMs01359966

Type: Neutral
Formula: C₂₄H₂₃NO₆

SMILES:

O(c1ccc(cc1)C(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O)c1ccccc1

InChI:

InChI=1/C24H23NO6/c1-4-29-24(28)21-15(2)22(25-16(21)3)20(26)14-30-23(27)17-10-12-19(13-11-17)31-18-8-6-5-7-9-18/h5-13,25H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.278 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -5.42751	SlogP: 4.64024	Reactive groups: 0

Topological Properties
Globularity: 0.025646	Sterimol/B1: 2.41656	Sterimol/B2: 2.59657	Sterimol/B3: 5.0458
Sterimol/B4: 6.40844	Sterimol/L: 24.5524

Surface and Volume Properties
Accessible surface: 755.352	Positive charged surface: 442.711	Negative charged surface: 312.641	Volume: 399
Hydrophobic surface: 603.473	Hydrophilic surface: 151.879

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.