MMsINC Database Search


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MMsINC code: MMs03305443

Type: Ionized
Formula: C₂₀H₂₃O₂-

SMILES:

O=C([O-])C(CCc1ccccc1)(CCCC)c1ccccc1

InChI:

InChI=1/C20H24O2/c1-2-3-15-20(19(21)22,18-12-8-5-9-13-18)16-14-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H,21,22)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7321 kcal/mol

Physical Properties
Molecular Weight: 295.402 g/mol	logS: -5.64278	SlogP: 3.49727	Reactive groups: 0

Topological Properties
Globularity: 0.144625	Sterimol/B1: 2.46607	Sterimol/B2: 4.06678	Sterimol/B3: 4.73653
Sterimol/B4: 8.72263	Sterimol/L: 15.1906

Surface and Volume Properties
Accessible surface: 575.383	Positive charged surface: 336.029	Negative charged surface: 239.355	Volume: 317.875
Hydrophobic surface: 497.693	Hydrophilic surface: 77.69

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

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Parent related molecule:

MMs03305442
PUBCHEM-ZINC05554066