MMsINC Database Search


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MMsINC code: MMs00136395

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)-c1n(CC=C)c(cc1)CCC(O)=O

InChI:

InChI=1/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0569 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.72961	SlogP: 3.63327	Reactive groups: 0

Topological Properties
Globularity: 0.0585587	Sterimol/B1: 3.02364	Sterimol/B2: 3.9692	Sterimol/B3: 4.01282
Sterimol/B4: 5.65683	Sterimol/L: 17.3562

Surface and Volume Properties
Accessible surface: 539.897	Positive charged surface: 338.724	Negative charged surface: 201.173	Volume: 285.5
Hydrophobic surface: 376.552	Hydrophilic surface: 163.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00136396
ASINEX-ZINC00470224