MMsINC Database Search


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MMsINC code: MMs00139584

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1cccc1Cn1c(ccc1CCC(O)=O)-c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3747 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.70247	SlogP: 4.07997	Reactive groups: 0

Topological Properties
Globularity: 0.149875	Sterimol/B1: 3.3864	Sterimol/B2: 3.45112	Sterimol/B3: 4.58647
Sterimol/B4: 7.11483	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 535.804	Positive charged surface: 296.07	Negative charged surface: 239.734	Volume: 289.25
Hydrophobic surface: 422.786	Hydrophilic surface: 113.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00139585
ASINEX-ZINC00559572