MMsINC Database Search


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MMsINC code: MMs02893920

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC1C2N(CC1O)CCCC2

InChI:

InChI=1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4183 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: 0.01366	SlogP: -0.4237	Reactive groups: 0

Topological Properties
Globularity: 0.170898	Sterimol/B1: 2.89393	Sterimol/B2: 3.09442	Sterimol/B3: 3.12586
Sterimol/B4: 4.76136	Sterimol/L: 9.53362

Surface and Volume Properties
Accessible surface: 342.747	Positive charged surface: 282.76	Negative charged surface: 59.9869	Volume: 158.25
Hydrophobic surface: 244.672	Hydrophilic surface: 98.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02893921
PUBCHEM-ZINC02528515