MMsINC Database Search


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

MMsINC code: MMs01994711

Type: Neutral
Formula: C₂₀H₃₁NO₄

SMILES:

O(C(CC)c1ccccc1)CC(O)CN1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H31NO4/c1-3-19(16-8-6-5-7-9-16)25-15-18(22)14-21-12-10-17(11-13-21)20(23)24-4-2/h5-9,17-19,22H,3-4,10-15H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1367 kcal/mol

Physical Properties
Molecular Weight: 349.471 g/mol	logS: -2.76965	SlogP: 2.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0499112	Sterimol/B1: 2.31635	Sterimol/B2: 3.18016	Sterimol/B3: 4.38946
Sterimol/B4: 8.13237	Sterimol/L: 20.9487

Surface and Volume Properties
Accessible surface: 685.447	Positive charged surface: 504.303	Negative charged surface: 181.144	Volume: 363
Hydrophobic surface: 567.887	Hydrophilic surface: 117.56

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

MMs01994712
IFLAB-ZINC02694603