MMsINC Database Search


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MMsINC code: MMs03070019

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1CC)CC(=O)[O-]

InChI:

InChI=1/C17H18O3/c1-2-15-10-14(11-17(18)19)8-9-16(15)20-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4684 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.17017	SlogP: 2.38674	Reactive groups: 0

Topological Properties
Globularity: 0.062734	Sterimol/B1: 2.4376	Sterimol/B2: 3.35004	Sterimol/B3: 3.58424
Sterimol/B4: 6.97777	Sterimol/L: 15.7623

Surface and Volume Properties
Accessible surface: 521.148	Positive charged surface: 292.233	Negative charged surface: 228.915	Volume: 274.625
Hydrophobic surface: 410.309	Hydrophilic surface: 110.839

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:

MMs03070018
PUBCHEM-ZINC03750794