MMsINC Database Search


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MMsINC code: MMs00834272

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

o1c(ccc1COc1cc(ccc1C)C)C(=O)[O-]

InChI:

InChI=1/C14H14O4/c1-9-3-4-10(2)13(7-9)17-8-11-5-6-12(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3549 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -3.97189	SlogP: 2.10534	Reactive groups: 0

Topological Properties
Globularity: 0.026713	Sterimol/B1: 2.18354	Sterimol/B2: 2.6736	Sterimol/B3: 3.04962
Sterimol/B4: 7.42186	Sterimol/L: 15.2136

Surface and Volume Properties
Accessible surface: 480.534	Positive charged surface: 247.322	Negative charged surface: 233.212	Volume: 233
Hydrophobic surface: 369.313	Hydrophilic surface: 111.221

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

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Parent related molecule:

MMs00834271
CHEMDIV-ZINC00133405