MMsINC Database Search


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

MMsINC code: MMs00549132

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

Oc1cc2c(n(CC(CCCC)CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H29NO3/c1-5-8-9-15(6-2)13-21-14(4)19(20(23)24-7-3)17-12-16(22)10-11-18(17)21/h10-12,15,22H,5-9,13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4069 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -5.0208	SlogP: 5.31482	Reactive groups: 0

Topological Properties
Globularity: 0.12869	Sterimol/B1: 2.98818	Sterimol/B2: 3.00926	Sterimol/B3: 5.3574
Sterimol/B4: 8.71509	Sterimol/L: 15.9947

Surface and Volume Properties
Accessible surface: 642.283	Positive charged surface: 436.194	Negative charged surface: 201.969	Volume: 350.25
Hydrophobic surface: 485.596	Hydrophilic surface: 156.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.