MMsINC Database Search


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

MMsINC code: MMs02512138

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1C(Cc2c(cc(O)c(O)c2)C12CCN(CC2)C)C(OC)=O

InChI:

InChI=1/C16H21NO5/c1-17-5-3-16(4-6-17)11-9-13(19)12(18)7-10(11)8-14(22-16)15(20)21-2/h7,9,14,18-19H,3-6,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7188 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -1.81949	SlogP: 1.44447	Reactive groups: 0

Topological Properties
Globularity: 0.116362	Sterimol/B1: 2.31728	Sterimol/B2: 3.45336	Sterimol/B3: 3.68441
Sterimol/B4: 10.432	Sterimol/L: 12.8084

Surface and Volume Properties
Accessible surface: 530.489	Positive charged surface: 415.846	Negative charged surface: 114.643	Volume: 286.75
Hydrophobic surface: 394.189	Hydrophilic surface: 136.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02512139
NCID-ZINC05940223