MMsINC Database Search


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MMsINC code: MMs03466840

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC1CC(N(CC1O)C)C(O)=O

InChI:

InChI=1/C7H13NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h4-6,9-10H,2-3H2,1H3,(H,11,12)/t4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6634 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.5702	SlogP: -1.5031	Reactive groups: 0

Topological Properties
Globularity: 0.184535	Sterimol/B1: 2.48731	Sterimol/B2: 2.85148	Sterimol/B3: 3.37963
Sterimol/B4: 5.71037	Sterimol/L: 9.81786

Surface and Volume Properties
Accessible surface: 346.586	Positive charged surface: 267.383	Negative charged surface: 79.2032	Volume: 157.25
Hydrophobic surface: 171.89	Hydrophilic surface: 174.696

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.