MMsINC Database Search


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

MMsINC code: MMs00995086

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2cc(ccc2OC1)CCN1C(=O)C(CC1=O)Cc1ccccc1OC

InChI:

InChI=1/C21H21NO5/c1-25-17-5-3-2-4-15(17)11-16-12-20(23)22(21(16)24)9-8-14-6-7-18-19(10-14)27-13-26-18/h2-7,10,16H,8-9,11-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8936 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.49589	SlogP: 2.58414	Reactive groups: 0

Topological Properties
Globularity: 0.0383741	Sterimol/B1: 2.1661	Sterimol/B2: 2.8495	Sterimol/B3: 3.93916
Sterimol/B4: 8.17322	Sterimol/L: 16.8805

Surface and Volume Properties
Accessible surface: 593.432	Positive charged surface: 389.394	Negative charged surface: 204.038	Volume: 343.75
Hydrophobic surface: 484.46	Hydrophilic surface: 108.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.