MMsINC Database Search


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MMsINC code: MMs02482974

Type: Neutral
Formula: C₁₉H₁₃NO₇

SMILES:

O1C(c2c(CC1=O)cc1c(C(=O)c3c(cccc3O)C1=O)c2O)CC(=O)N

InChI:

InChI=1/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.099 kcal/mol

Physical Properties
Molecular Weight: 367.313 g/mol	logS: -3.88718	SlogP: 0.98447	Reactive groups: 0

Topological Properties
Globularity: 0.0513305	Sterimol/B1: 2.71361	Sterimol/B2: 4.00232	Sterimol/B3: 4.78594
Sterimol/B4: 4.83629	Sterimol/L: 15.6846

Surface and Volume Properties
Accessible surface: 547.215	Positive charged surface: 326.081	Negative charged surface: 221.134	Volume: 306.625
Hydrophobic surface: 251.796	Hydrophilic surface: 295.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.