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MMsINC code: MMs03213528

Type: Neutral
Formula: C₇H₁₁NO₄

SMILES:

OC(=O)C1CC1CC(N)C(O)=O

InChI:

InChI=1/C7H11NO4/c8-5(7(11)12)2-3-1-4(3)6(9)10/h3-5H,1-2,8H2,(H,9,10)(H,11,12)/t3-,4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.16 kcal/mol

Physical Properties
Molecular Weight: 173.168 g/mol	logS: 0.34123	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.121631	Sterimol/B1: 2.51115	Sterimol/B2: 2.54343	Sterimol/B3: 3.35561
Sterimol/B4: 5.21728	Sterimol/L: 10.6344

Surface and Volume Properties
Accessible surface: 359.968	Positive charged surface: 238.566	Negative charged surface: 121.402	Volume: 154.5
Hydrophobic surface: 114.018	Hydrophilic surface: 245.95

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03213529
PUBCHEM-ZINC05157083