MMsINC Database Search


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MMsINC code: MMs02197348

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)Cc1ccccc1)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C26H23NO4/c1-3-30-26(29)25-18(2)27(20-12-8-5-9-13-20)23-15-14-21(17-22(23)25)31-24(28)16-19-10-6-4-7-11-19/h4-15,17H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.611 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.59051	SlogP: 5.26369	Reactive groups: 0

Topological Properties
Globularity: 0.0790976	Sterimol/B1: 2.48181	Sterimol/B2: 2.94567	Sterimol/B3: 4.9299
Sterimol/B4: 11.9124	Sterimol/L: 18.0086

Surface and Volume Properties
Accessible surface: 738.919	Positive charged surface: 432.756	Negative charged surface: 300.379	Volume: 408.375
Hydrophobic surface: 652.499	Hydrophilic surface: 86.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.