MMsINC Database Search


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MMsINC code: MMs02949056

Type: Neutral
Formula: C₂₈H₂₅NO₅

SMILES:

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

InChI:

InChI=1/C28H25NO5/c1-2-32-28(31)23-15-13-20(14-16-23)19-33-25(30)18-17-24-29-26(21-9-5-3-6-10-21)27(34-24)22-11-7-4-8-12-22/h3-16H,2,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0375 kcal/mol

Physical Properties
Molecular Weight: 455.51 g/mol	logS: -7.62355	SlogP: 6.12767	Reactive groups: 1

Topological Properties
Globularity: 0.0717299	Sterimol/B1: 2.86756	Sterimol/B2: 3.76608	Sterimol/B3: 6.84594
Sterimol/B4: 7.14894	Sterimol/L: 23.2481

Surface and Volume Properties
Accessible surface: 826.428	Positive charged surface: 513.35	Negative charged surface: 313.078	Volume: 446.875
Hydrophobic surface: 696.366	Hydrophilic surface: 130.062

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: 0

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Ions/Tautomers related molecules: no related molecules available.