MMsINC Database Search


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MMsINC code: MMs02298490

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O(CCC/1(CCCC\C\1=C\C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/p-1/b15-13-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0289 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -4.17501	SlogP: 2.2112	Reactive groups: 0

Topological Properties
Globularity: 0.394407	Sterimol/B1: 2.15434	Sterimol/B2: 3.66248	Sterimol/B3: 5.3538
Sterimol/B4: 8.80288	Sterimol/L: 11.9613

Surface and Volume Properties
Accessible surface: 498.85	Positive charged surface: 347.501	Negative charged surface: 151.349	Volume: 283.75
Hydrophobic surface: 415.526	Hydrophilic surface: 83.324

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

MMs02298489
NCID-ZINC01661357