MMsINC Database Search


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MMsINC code: MMs02456668

Type: Neutral
Formula: C₁₄H₂₅NO₅

SMILES:

O1C(C)C(O)C(N)CC1OC1CC(O)(CCC1)C(=O)C

InChI:

InChI=1/C14H25NO5/c1-8-13(17)11(15)6-12(19-8)20-10-4-3-5-14(18,7-10)9(2)16/h8,10-13,17-18H,3-7,15H2,1-2H3/t8-,10-,11-,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.59 kcal/mol

Physical Properties
Molecular Weight: 287.356 g/mol	logS: -1.01528	SlogP: 0.0888	Reactive groups: 0

Topological Properties
Globularity: 0.1053	Sterimol/B1: 1.969	Sterimol/B2: 3.42554	Sterimol/B3: 4.54337
Sterimol/B4: 6.79462	Sterimol/L: 15.0078

Surface and Volume Properties
Accessible surface: 533.487	Positive charged surface: 381.948	Negative charged surface: 151.539	Volume: 276.75
Hydrophobic surface: 349.125	Hydrophilic surface: 184.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs02456669
NCID-ZINC05373197