MMsINC Database Search


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MMsINC code: MMs03023552

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

O=C(c1ccc(cc1)C(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4678 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -3.95078	SlogP: 1.771	Reactive groups: 0

Topological Properties
Globularity: 0.0763631	Sterimol/B1: 2.25518	Sterimol/B2: 4.34398	Sterimol/B3: 4.40914
Sterimol/B4: 5.00557	Sterimol/L: 14.5491

Surface and Volume Properties
Accessible surface: 480.98	Positive charged surface: 246.892	Negative charged surface: 234.089	Volume: 248.25
Hydrophobic surface: 350.546	Hydrophilic surface: 130.434

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

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Parent related molecule:

MMs03023551
PUBCHEM-ZINC03617636