MMsINC Database Search


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MMsINC code: MMs00298619

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C17H17NO4/c1-3-21-17(20)16-11(2)18(10-13-5-4-8-22-13)15-7-6-12(19)9-14(15)16/h4-9,19H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5637 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.74864	SlogP: 3.73972	Reactive groups: 0

Topological Properties
Globularity: 0.176117	Sterimol/B1: 2.72272	Sterimol/B2: 4.02622	Sterimol/B3: 5.34215
Sterimol/B4: 8.22383	Sterimol/L: 13.6592

Surface and Volume Properties
Accessible surface: 548.686	Positive charged surface: 314.263	Negative charged surface: 228.723	Volume: 286
Hydrophobic surface: 421.63	Hydrophilic surface: 127.056

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.