MMsINC Database Search


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MMsINC code: MMs02359706

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

OC(C(N)C(O)=O)CCC

InChI:

InChI=1/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9819 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: -0.1194	SlogP: -0.4407	Reactive groups: 0

Topological Properties
Globularity: 0.126174	Sterimol/B1: 2.88757	Sterimol/B2: 3.3625	Sterimol/B3: 3.5789
Sterimol/B4: 3.65669	Sterimol/L: 11.1601

Surface and Volume Properties
Accessible surface: 340.992	Positive charged surface: 237.851	Negative charged surface: 103.14	Volume: 143.375
Hydrophobic surface: 147.891	Hydrophilic surface: 193.101

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.