MMsINC Database Search


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MMsINC code: MMs02983447

Type: Ionized
Formula: C₁₈H₁₇O₂-

SMILES:

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

InChI:

InChI=1/C18H18O2/c19-18(20)14-8-7-13-17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-13H,7-8,14H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9373 kcal/mol

Physical Properties
Molecular Weight: 265.332 g/mol	logS: -4.804	SlogP: 2.85579	Reactive groups: 0

Topological Properties
Globularity: 0.145415	Sterimol/B1: 3.08949	Sterimol/B2: 3.83329	Sterimol/B3: 3.96633
Sterimol/B4: 7.86382	Sterimol/L: 15.278

Surface and Volume Properties
Accessible surface: 536.366	Positive charged surface: 300.509	Negative charged surface: 235.857	Volume: 279.125
Hydrophobic surface: 431.317	Hydrophilic surface: 105.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02983446
PUBCHEM-ZINC03033121