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PUBCHEM-ZINC06487060

MMsINC code: MMs03761877

Type: Ionized
Formula: C₁₉H₂₇O₃-

SMILES:

OCCC(CC\C=C(/CC(Cc1ccccc1)C(=O)[O-])\C)C

InChI:

InChI=1/C19H28O3/c1-15(11-12-20)7-6-8-16(2)13-18(19(21)22)14-17-9-4-3-5-10-17/h3-5,8-10,15,18,20H,6-7,11-14H2,1-2H3,(H,21,22)/p-1/b16-8-/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3955 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 303.422 g/mol	logS: -4.20453	SlogP: 2.73027	Reactive groups: 0

Topological Properties
Globularity: 0.0871969	Sterimol/B1: 2.11562	Sterimol/B2: 4.34733	Sterimol/B3: 5.12045
Sterimol/B4: 7.41538	Sterimol/L: 16.6293

Surface and Volume Properties
Accessible surface: 600.849	Positive charged surface: 379.965	Negative charged surface: 220.884	Volume: 330.375
Hydrophobic surface: 465.187	Hydrophilic surface: 135.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03761876
PUBCHEM-ZINC06487060