MMsINC Database Search


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MMsINC code: MMs02198210

Type: Ionized
Formula: C₂₀H₂₁O₃-

SMILES:

O(C)c1ccc(cc1)C1(CCCCC1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H22O3/c1-23-18-10-8-16(9-11-18)20(12-3-2-4-13-20)17-7-5-6-15(14-17)19(21)22/h5-11,14H,2-4,12-13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3035 kcal/mol

Physical Properties
Molecular Weight: 309.385 g/mol	logS: -6.25555	SlogP: 3.3089	Reactive groups: 0

Topological Properties
Globularity: 0.290263	Sterimol/B1: 3.90771	Sterimol/B2: 3.95014	Sterimol/B3: 4.91944
Sterimol/B4: 8.16961	Sterimol/L: 13.7541

Surface and Volume Properties
Accessible surface: 550.768	Positive charged surface: 353.61	Negative charged surface: 197.158	Volume: 314.5
Hydrophobic surface: 451.165	Hydrophilic surface: 99.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02198209
NANOSIN-ZINC01514446