MMsINC Database Search


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

MMsINC code: MMs02827484

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1CC1COc1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C21H21NO4/c1-3-24-21(23)20-14(2)22(15-7-5-4-6-8-15)19-10-9-16(11-18(19)20)25-12-17-13-26-17/h4-11,17H,3,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.839 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.75684	SlogP: 3.89322	Reactive groups: 1

Topological Properties
Globularity: 0.0634555	Sterimol/B1: 2.52364	Sterimol/B2: 2.63849	Sterimol/B3: 4.81095
Sterimol/B4: 12.7206	Sterimol/L: 15.5003

Surface and Volume Properties
Accessible surface: 646.28	Positive charged surface: 373.392	Negative charged surface: 267.135	Volume: 344.75
Hydrophobic surface: 551.335	Hydrophilic surface: 94.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.