MMsINC Database Search


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MMsINC code: MMs03419897

Type: Neutral
Formula: C₁₉H₂₁NO₉

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C\C(OCC(NC(=O)C)C(OC)=O)=O

InChI:

InChI=1/C19H21NO9/c1-11(21)20-15(19(25)26-4)10-27-18(24)8-6-14-5-7-16(28-12(2)22)17(9-14)29-13(3)23/h5-9,15H,10H2,1-4H3,(H,20,21)/b8-6+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.395 kcal/mol

Physical Properties
Molecular Weight: 407.375 g/mol	logS: -3.56757	SlogP: 0.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0311075	Sterimol/B1: 2.01651	Sterimol/B2: 2.55633	Sterimol/B3: 4.77439
Sterimol/B4: 8.15811	Sterimol/L: 20.387

Surface and Volume Properties
Accessible surface: 722.479	Positive charged surface: 440.712	Negative charged surface: 281.767	Volume: 364.375
Hydrophobic surface: 536.718	Hydrophilic surface: 185.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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.