MMsINC Database Search


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MMsINC code: MMs02348823

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1c2c(OC1)cc1c(c2)C(=C2N(CCC2)CC1)C(=O)C(=O)C

InChI:

InChI=1/C17H17NO4/c1-10(19)17(20)16-12-8-15-14(21-9-22-15)7-11(12)4-6-18-5-2-3-13(16)18/h7-8H,2-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.039 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -2.87885	SlogP: 1.93637	Reactive groups: 1

Topological Properties
Globularity: 0.141642	Sterimol/B1: 1.99572	Sterimol/B2: 2.80316	Sterimol/B3: 4.4843
Sterimol/B4: 8.97875	Sterimol/L: 14.227

Surface and Volume Properties
Accessible surface: 502.658	Positive charged surface: 352.073	Negative charged surface: 150.585	Volume: 277.25
Hydrophobic surface: 388.444	Hydrophilic surface: 114.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.