MMsINC Database Search


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MMsINC code: MMs02371100

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O(C)c1ccc(cc1)C=1CCC(C(=O)[O-])C(C)C=1CC

InChI:

InChI=1/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)/p-1/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1462 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -3.72574	SlogP: 2.6548	Reactive groups: 0

Topological Properties
Globularity: 0.116746	Sterimol/B1: 2.43921	Sterimol/B2: 3.67613	Sterimol/B3: 3.87793
Sterimol/B4: 7.23739	Sterimol/L: 15.6199

Surface and Volume Properties
Accessible surface: 507.39	Positive charged surface: 344.48	Negative charged surface: 162.91	Volume: 282.125
Hydrophobic surface: 386.312	Hydrophilic surface: 121.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02371099
NCID-ZINC01843253