MMsINC Database Search


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

MMsINC code: MMs01584347

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccccc1O)C

InChI:

InChI=1/C18H19NO5/c1-12(24-18(22)15-5-3-4-6-16(15)20)17(21)19-11-13-7-9-14(23-2)10-8-13/h3-10,12,20H,11H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.866 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.72272	SlogP: 2.5289	Reactive groups: 0

Topological Properties
Globularity: 0.047288	Sterimol/B1: 2.09596	Sterimol/B2: 3.4222	Sterimol/B3: 4.88783
Sterimol/B4: 5.57123	Sterimol/L: 20.3355

Surface and Volume Properties
Accessible surface: 615.767	Positive charged surface: 392.147	Negative charged surface: 223.62	Volume: 315.375
Hydrophobic surface: 470.446	Hydrophilic surface: 145.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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.