MMsINC Database Search


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

MMsINC code: MMs00501748

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CCN1C(=O)CCC1=O

InChI:

InChI=1/C20H27NO3/c1-19(2)15-20(11-13-24-19,14-16-6-4-3-5-7-16)10-12-21-17(22)8-9-18(21)23/h3-7H,8-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.031 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.60203	SlogP: 3.34357	Reactive groups: 0

Topological Properties
Globularity: 0.165483	Sterimol/B1: 3.07381	Sterimol/B2: 3.30816	Sterimol/B3: 4.85064
Sterimol/B4: 7.48524	Sterimol/L: 14.2012

Surface and Volume Properties
Accessible surface: 532.548	Positive charged surface: 358.764	Negative charged surface: 173.784	Volume: 324.875
Hydrophobic surface: 435.27	Hydrophilic surface: 97.278

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.