MMsINC Database Search


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MMsINC code: MMs00555008

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(CCNC(=O)C(CO)(CO)CO)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO5/c19-10-17(11-20,12-21)16(22)18-8-9-23-15-7-3-5-13-4-1-2-6-14(13)15/h1-7,19-21H,8-12H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0849 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.50913	SlogP: 0.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0740794	Sterimol/B1: 2.52955	Sterimol/B2: 3.60036	Sterimol/B3: 3.9693
Sterimol/B4: 7.17742	Sterimol/L: 15.8824

Surface and Volume Properties
Accessible surface: 580.623	Positive charged surface: 391.3	Negative charged surface: 178.251	Volume: 302.75
Hydrophobic surface: 424.194	Hydrophilic surface: 156.429

Pharmacophoric Properties
Hydrogen bond donors: 4	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.