MMsINC Database Search


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MMsINC code: MMs02182613

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O=C1CCCCC1C(C(C(=O)[O-])(C)C)c1ccccc1

InChI:

InChI=1/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/p-1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6676 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -2.87357	SlogP: 2.3056	Reactive groups: 0

Topological Properties
Globularity: 0.229668	Sterimol/B1: 1.99959	Sterimol/B2: 3.54273	Sterimol/B3: 5.41613
Sterimol/B4: 6.60319	Sterimol/L: 12.1225

Surface and Volume Properties
Accessible surface: 485.351	Positive charged surface: 298.223	Negative charged surface: 187.128	Volume: 281.375
Hydrophobic surface: 377.084	Hydrophilic surface: 108.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02182612
MDPI-ZINC03850132