MMsINC Database Search


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

MMsINC code: MMs00448722

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)C(Cc1ccccc1)(Cc1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C21H24O4/c1-3-24-19(22)21(20(23)25-4-2,15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4866 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.35108	SlogP: 3.58434	Reactive groups: 0

Topological Properties
Globularity: 0.144021	Sterimol/B1: 3.38895	Sterimol/B2: 3.42859	Sterimol/B3: 5.01441
Sterimol/B4: 8.46763	Sterimol/L: 13.7071

Surface and Volume Properties
Accessible surface: 579.049	Positive charged surface: 354.407	Negative charged surface: 224.642	Volume: 346.125
Hydrophobic surface: 505.333	Hydrophilic surface: 73.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.