MMsINC Database Search


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

MMsINC code: MMs01760491

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1C2=C(C(C(C(OCC)=O)=C1N)c1ccccc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C21H17NO5/c1-2-25-20(23)17-15(12-8-4-3-5-9-12)16-18(27-19(17)22)13-10-6-7-11-14(13)26-21(16)24/h3-11,15H,2,22H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3461 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -6.10364	SlogP: 2.8641	Reactive groups: 0

Topological Properties
Globularity: 0.118009	Sterimol/B1: 3.6405	Sterimol/B2: 4.08979	Sterimol/B3: 4.41092
Sterimol/B4: 7.14182	Sterimol/L: 16.5811

Surface and Volume Properties
Accessible surface: 587.173	Positive charged surface: 353.283	Negative charged surface: 233.89	Volume: 331.25
Hydrophobic surface: 436.564	Hydrophilic surface: 150.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.