MMsINC Database Search


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MMsINC code: MMs03098897

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6554 kcal/mol

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

Topological Properties
Globularity: 0.281986	Sterimol/B1: 2.27434	Sterimol/B2: 3.16099	Sterimol/B3: 3.57659
Sterimol/B4: 5.02374	Sterimol/L: 9.53571

Surface and Volume Properties
Accessible surface: 333.538	Positive charged surface: 255.217	Negative charged surface: 78.3202	Volume: 152.625
Hydrophobic surface: 187.97	Hydrophilic surface: 145.568

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.