MMsINC Database Search


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

MMsINC code: MMs01737435

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(Nc2cc(ccc2)C(=O)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H17NO5/c1-10(20)11-5-4-6-12(9-11)19-17-13-7-8-14(22-2)16(23-3)15(13)18(21)24-17/h4-9,17,19H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3455 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.77357	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.0432142	Sterimol/B1: 3.07733	Sterimol/B2: 3.86843	Sterimol/B3: 4.05521
Sterimol/B4: 5.82781	Sterimol/L: 17.1649

Surface and Volume Properties
Accessible surface: 569.753	Positive charged surface: 374.152	Negative charged surface: 195.602	Volume: 307.5
Hydrophobic surface: 442.297	Hydrophilic surface: 127.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.