MMsINC Database Search


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MMsINC code: MMs03209657

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

OC1C2[N+]([O-])(CC1O)CCCC2O

InChI:

InChI=1/C8H15NO4/c10-5-2-1-3-9(13)4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1271 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: 0.08468	SlogP: -1.4403	Reactive groups: 0

Topological Properties
Globularity: 0.192354	Sterimol/B1: 2.97814	Sterimol/B2: 3.13153	Sterimol/B3: 3.52114
Sterimol/B4: 5.36259	Sterimol/L: 9.7773

Surface and Volume Properties
Accessible surface: 354.986	Positive charged surface: 287.161	Negative charged surface: 67.8252	Volume: 171.75
Hydrophobic surface: 212.794	Hydrophilic surface: 142.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.