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MMsINC code: MMs02454469

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1c2c(OC1)cc1CCN3C4(C(c1c2)C(=O)C(O)=C4)CCC3

InChI:

InChI=1/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-8,15,19H,1-5,9H2/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.341 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -2.5438	SlogP: 1.91417	Reactive groups: 1

Topological Properties
Globularity: 0.173765	Sterimol/B1: 2.81508	Sterimol/B2: 3.22171	Sterimol/B3: 4.8803
Sterimol/B4: 6.49595	Sterimol/L: 13.5466

Surface and Volume Properties
Accessible surface: 482.6	Positive charged surface: 339.889	Negative charged surface: 142.711	Volume: 270.5
Hydrophobic surface: 332.301	Hydrophilic surface: 150.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02454470
NCID-ZINC05352787