MMsINC Database Search


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MMsINC code: MMs00883906

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(=O)NCCCCCC(O)=O)cccc2

InChI:

InChI=1/C17H19NO4/c19-15-11-13-7-4-3-6-12(13)10-14(15)17(22)18-9-5-1-2-8-16(20)21/h3-4,6-7,10-11,19H,1-2,5,8-9H2,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.908 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.53001	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.00916318	Sterimol/B1: 2.36206	Sterimol/B2: 2.48689	Sterimol/B3: 2.54734
Sterimol/B4: 7.70849	Sterimol/L: 19.455

Surface and Volume Properties
Accessible surface: 580.436	Positive charged surface: 361.212	Negative charged surface: 208.153	Volume: 292.125
Hydrophobic surface: 400.762	Hydrophilic surface: 179.674

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00883907
CHEMDIV-ZINC02685645