MMsINC Database Search


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MMsINC code: MMs03213770

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC1C2(O)NC(CC1O)C(O)C2

InChI:

InChI=1/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1894 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.6955	SlogP: -2.4767	Reactive groups: 0

Topological Properties
Globularity: 0.380821	Sterimol/B1: 2.48228	Sterimol/B2: 2.82364	Sterimol/B3: 3.90883
Sterimol/B4: 5.67995	Sterimol/L: 9.0601

Surface and Volume Properties
Accessible surface: 330.666	Positive charged surface: 240.253	Negative charged surface: 90.4133	Volume: 151.625
Hydrophobic surface: 125.929	Hydrophilic surface: 204.737

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.