MMsINC Database Search


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MMsINC code: MMs03507165

Type: Ionized
Formula: C₁₄H₁₃O₃-

SMILES:

O(C)c1cc2c(cc1)c(ccc2)C(C(=O)[O-])C

InChI:

InChI=1/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7 kcal/mol

Physical Properties
Molecular Weight: 229.255 g/mol	logS: -3.80623	SlogP: 1.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0537941	Sterimol/B1: 2.46468	Sterimol/B2: 3.66997	Sterimol/B3: 4.61154
Sterimol/B4: 6.00996	Sterimol/L: 13.3577

Surface and Volume Properties
Accessible surface: 440.095	Positive charged surface: 253.985	Negative charged surface: 175.579	Volume: 224
Hydrophobic surface: 340.847	Hydrophilic surface: 99.248

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:

MMs03507164
PUBCHEM-ZINC06037142