MMsINC Database Search


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MMsINC code: MMs02232855

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

O(C)c1cc2cc(ccc2cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H14O3/c1-17-13-6-5-11-4-2-10(3-7-14(15)16)8-12(11)9-13/h2,4-6,8-9H,3,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2772 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -3.48638	SlogP: 1.53087	Reactive groups: 0

Topological Properties
Globularity: 0.0352875	Sterimol/B1: 2.39549	Sterimol/B2: 3.07004	Sterimol/B3: 3.18204
Sterimol/B4: 5.96908	Sterimol/L: 14.9134

Surface and Volume Properties
Accessible surface: 463.239	Positive charged surface: 267.959	Negative charged surface: 182.75	Volume: 225.375
Hydrophobic surface: 357.153	Hydrophilic surface: 106.086

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:

MMs02232854
NCID-ZINC01573383