MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00661970

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2cc(OCC(=O)N3CCc4c(C3)cccc4)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C25H21NO5/c1-29-18-6-8-20-21-9-7-19(13-23(21)31-25(28)22(20)12-18)30-15-24(27)26-11-10-16-4-2-3-5-17(16)14-26/h2-9,12-13H,10-11,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.984 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.81067	SlogP: 4.12487	Reactive groups: 0

Topological Properties
Globularity: 0.0159153	Sterimol/B1: 3.01784	Sterimol/B2: 3.44938	Sterimol/B3: 3.60799
Sterimol/B4: 7.55551	Sterimol/L: 20.914

Surface and Volume Properties
Accessible surface: 695.201	Positive charged surface: 422.612	Negative charged surface: 260.931	Volume: 386.625
Hydrophobic surface: 580.605	Hydrophilic surface: 114.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.