MMsINC Database Search


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MMsINC code: MMs03098896

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

O1CCC(CC1)C(N)C(O)=O

InChI:

InChI=1/C7H13NO3/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4232 kcal/mol

Physical Properties
Molecular Weight: 159.185 g/mol	logS: -0.04909	SlogP: -0.1751	Reactive groups: 0

Topological Properties
Globularity: 0.163522	Sterimol/B1: 2.59272	Sterimol/B2: 2.85949	Sterimol/B3: 3.18291
Sterimol/B4: 5.24165	Sterimol/L: 9.576

Surface and Volume Properties
Accessible surface: 332.781	Positive charged surface: 255.537	Negative charged surface: 77.2433	Volume: 151.25
Hydrophobic surface: 184.067	Hydrophilic surface: 148.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.