MMsINC Database Search


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MMsINC code: MMs02356323

Type: Neutral
Formula: C₁₀H₂₃NO₃

SMILES:

O(C(C(O)CN(CC)CC)COC)C

InChI:

InChI=1/C10H23NO3/c1-5-11(6-2)7-9(12)10(14-4)8-13-3/h9-10,12H,5-8H2,1-4H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2202 kcal/mol

Physical Properties
Molecular Weight: 205.298 g/mol	logS: -0.22559	SlogP: 0.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0964295	Sterimol/B1: 2.3745	Sterimol/B2: 3.24411	Sterimol/B3: 3.57833
Sterimol/B4: 6.69479	Sterimol/L: 13.5933

Surface and Volume Properties
Accessible surface: 461.241	Positive charged surface: 398.815	Negative charged surface: 62.4266	Volume: 224.5
Hydrophobic surface: 382.478	Hydrophilic surface: 78.763

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

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Ions/Tautomers related molecules

MMs02356324
NCID-ZINC01733950