MMsINC Database Search


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MMsINC code: MMs02486370

Type: Ionized
Formula: C₁₈H₁₉O₂-

SMILES:

O=C([O-])CCCC1CCCc2c1ccc1c2cccc1

InChI:

InChI=1/C18H20O2/c19-18(20)10-4-7-13-6-3-9-17-15-8-2-1-5-14(15)11-12-16(13)17/h1-2,5,8,11-13H,3-4,6-7,9-10H2,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2117 kcal/mol

Physical Properties
Molecular Weight: 267.348 g/mol	logS: -5.86876	SlogP: 3.17987	Reactive groups: 0

Topological Properties
Globularity: 0.0453469	Sterimol/B1: 2.7335	Sterimol/B2: 3.5232	Sterimol/B3: 3.52807
Sterimol/B4: 6.2796	Sterimol/L: 16.433

Surface and Volume Properties
Accessible surface: 511.467	Positive charged surface: 304.362	Negative charged surface: 196.034	Volume: 276
Hydrophobic surface: 413.441	Hydrophilic surface: 98.026

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

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:

MMs02486369
NCID-ZINC05699752