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MMsINC code: MMs00108336

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1C(=O)C(=Cc2c3c([nH]c2)cccc3)C(OC12CCCCC2)=O

InChI:

InChI=1/C18H17NO4/c20-16-14(10-12-11-19-15-7-3-2-6-13(12)15)17(21)23-18(22-16)8-4-1-5-9-18/h2-3,6-7,10-11,19H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9391 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.65603	SlogP: 3.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0422196	Sterimol/B1: 2.91398	Sterimol/B2: 3.27274	Sterimol/B3: 3.45108
Sterimol/B4: 5.5979	Sterimol/L: 16.8709

Surface and Volume Properties
Accessible surface: 526.331	Positive charged surface: 301.829	Negative charged surface: 218.765	Volume: 287
Hydrophobic surface: 406.219	Hydrophilic surface: 120.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.