MMsINC Database Search


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

MMsINC code: MMs00483786

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)CO

InChI:

InChI=1/C21H27NO4/c1-21(2,3)26-20(24)22-18(14-23)13-16-9-11-19(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,18,23H,13-15H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8706 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.26667	SlogP: 3.96007	Reactive groups: 0

Topological Properties
Globularity: 0.0567588	Sterimol/B1: 2.60704	Sterimol/B2: 3.75863	Sterimol/B3: 4.41433
Sterimol/B4: 7.61647	Sterimol/L: 17.7777

Surface and Volume Properties
Accessible surface: 681.663	Positive charged surface: 444.369	Negative charged surface: 237.294	Volume: 362.625
Hydrophobic surface: 543.824	Hydrophilic surface: 137.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.