MMsINC Database Search


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

MMsINC code: MMs02233342

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O1c2c(cc(O)cc2)C(CCCCC)C1N1CCOCC1

InChI:

InChI=1/C17H25NO3/c1-2-3-4-5-14-15-12-13(19)6-7-16(15)21-17(14)18-8-10-20-11-9-18/h6-7,12,14,17,19H,2-5,8-11H2,1H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8107 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.58993	SlogP: 3.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0991941	Sterimol/B1: 3.13364	Sterimol/B2: 3.79273	Sterimol/B3: 3.86042
Sterimol/B4: 7.24294	Sterimol/L: 15.6131

Surface and Volume Properties
Accessible surface: 549.328	Positive charged surface: 432.461	Negative charged surface: 116.867	Volume: 296.5
Hydrophobic surface: 447.669	Hydrophilic surface: 101.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.