MMsINC Database Search


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MMsINC code: MMs02950436

Type: Neutral
Formula: C₂₇H₂₃NO₅

SMILES:

o1c(c(nc1CCC(OCc1ccc(cc1)C(OC)=O)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H23NO5/c1-31-27(30)22-14-12-19(13-15-22)18-32-24(29)17-16-23-28-25(20-8-4-2-5-9-20)26(33-23)21-10-6-3-7-11-21/h2-15H,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2636 kcal/mol

Physical Properties
Molecular Weight: 441.483 g/mol	logS: -7.29634	SlogP: 5.73757	Reactive groups: 1

Topological Properties
Globularity: 0.0738469	Sterimol/B1: 2.34661	Sterimol/B2: 5.41317	Sterimol/B3: 6.48206
Sterimol/B4: 7.6279	Sterimol/L: 22.418

Surface and Volume Properties
Accessible surface: 782.598	Positive charged surface: 500.898	Negative charged surface: 281.699	Volume: 428
Hydrophobic surface: 674.554	Hydrophilic surface: 108.044

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

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Ions/Tautomers related molecules: no related molecules available.