MMsINC Database Search


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MMsINC code: MMs03152256

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)COc1ccccc1C

InChI:

InChI=1/C18H17NO5/c1-11-6-4-5-7-14(11)23-10-17-19-13-9-16(22-3)15(21-2)8-12(13)18(20)24-17/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.623 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.85321	SlogP: 3.29162	Reactive groups: 0

Topological Properties
Globularity: 0.0119377	Sterimol/B1: 2.25225	Sterimol/B2: 3.01931	Sterimol/B3: 3.69496
Sterimol/B4: 7.58464	Sterimol/L: 18.0726

Surface and Volume Properties
Accessible surface: 581.252	Positive charged surface: 400.602	Negative charged surface: 180.649	Volume: 303.875
Hydrophobic surface: 487.71	Hydrophilic surface: 93.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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.