MMsINC Database Search


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MMsINC code: MMs02277620

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O1Cc2c(nc(CO)c(CO)c2CO)CC1=O

InChI:

InChI=1/C11H13NO5/c13-2-6-7(3-14)10(4-15)12-9-1-11(16)17-5-8(6)9/h13-15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3591 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -0.31124	SlogP: 0.22337	Reactive groups: 0

Topological Properties
Globularity: 0.0871448	Sterimol/B1: 2.4457	Sterimol/B2: 2.61212	Sterimol/B3: 2.9226
Sterimol/B4: 7.09494	Sterimol/L: 11.4571

Surface and Volume Properties
Accessible surface: 420.034	Positive charged surface: 307.977	Negative charged surface: 112.057	Volume: 208.25
Hydrophobic surface: 168.988	Hydrophilic surface: 251.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.