MMsINC Database Search


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MMsINC code: MMs02376027

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(CCC(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O3/c17-15(18)11-12-16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7755 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.26378	SlogP: 1.7641	Reactive groups: 0

Topological Properties
Globularity: 0.249877	Sterimol/B1: 3.9249	Sterimol/B2: 4.00404	Sterimol/B3: 5.12018
Sterimol/B4: 6.08879	Sterimol/L: 12.3501

Surface and Volume Properties
Accessible surface: 480.423	Positive charged surface: 257.345	Negative charged surface: 223.078	Volume: 256.125
Hydrophobic surface: 359.703	Hydrophilic surface: 120.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02376026
NCID-ZINC01870225