MMsINC Database Search


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MMsINC code: MMs01503501

Type: Neutral
Formula: C₂₁H₁₇NO₇

SMILES:

O1CCC(OC(=O)c2cc(ccc2OC)CN2C(=O)c3c(cccc3)C2=O)C1=O

InChI:

InChI=1/C21H17NO7/c1-27-16-7-6-12(10-15(16)20(25)29-17-8-9-28-21(17)26)11-22-18(23)13-4-2-3-5-14(13)19(22)24/h2-7,10,17H,8-9,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5738 kcal/mol

Physical Properties
Molecular Weight: 395.367 g/mol	logS: -4.89352	SlogP: 2.2301	Reactive groups: 0

Topological Properties
Globularity: 0.118947	Sterimol/B1: 2.11195	Sterimol/B2: 2.86841	Sterimol/B3: 5.74386
Sterimol/B4: 10.5699	Sterimol/L: 15.9235

Surface and Volume Properties
Accessible surface: 644.684	Positive charged surface: 411.301	Negative charged surface: 233.383	Volume: 348.625
Hydrophobic surface: 473.536	Hydrophilic surface: 171.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.