MMsINC Database Search


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MMsINC code: MMs00595800

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)C(Oc1ccccc1)C

InChI:

InChI=1/C18H17NO5/c1-11(23-12-7-5-4-6-8-12)17-19-14-10-16(22-3)15(21-2)9-13(14)18(20)24-17/h4-11H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.001 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.01995	SlogP: 3.3717	Reactive groups: 0

Topological Properties
Globularity: 0.0646709	Sterimol/B1: 2.41632	Sterimol/B2: 3.16646	Sterimol/B3: 5.59782
Sterimol/B4: 7.82872	Sterimol/L: 17.6567

Surface and Volume Properties
Accessible surface: 580.93	Positive charged surface: 388.013	Negative charged surface: 192.918	Volume: 303
Hydrophobic surface: 470.277	Hydrophilic surface: 110.653

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.