MMsINC Database Search


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MMsINC code: MMs03320349

Type: Neutral
Formula: C₈H₁₅NO₃

SMILES:

OC1C2N(CC1O)CCCC2O

InChI:

InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8641 kcal/mol

Physical Properties
Molecular Weight: 173.212 g/mol	logS: 0.41797	SlogP: -1.4529	Reactive groups: 0

Topological Properties
Globularity: 0.166023	Sterimol/B1: 2.79708	Sterimol/B2: 3.14184	Sterimol/B3: 3.20133
Sterimol/B4: 5.38657	Sterimol/L: 9.64001

Surface and Volume Properties
Accessible surface: 355.641	Positive charged surface: 289.32	Negative charged surface: 66.3211	Volume: 164.875
Hydrophobic surface: 213.893	Hydrophilic surface: 141.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03320350
PUBCHEM-ZINC05600415