MMsINC Database Search


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MMsINC code: MMs03105603

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(CCc1ccccc1)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C17H16O3/c18-17(19)11-8-15-6-9-16(10-7-15)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,18,19)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4078 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.0003	SlogP: 2.07117	Reactive groups: 0

Topological Properties
Globularity: 0.04228	Sterimol/B1: 3.07305	Sterimol/B2: 3.60007	Sterimol/B3: 3.82535
Sterimol/B4: 5.86909	Sterimol/L: 18.0814

Surface and Volume Properties
Accessible surface: 536.118	Positive charged surface: 284.515	Negative charged surface: 251.603	Volume: 269.5
Hydrophobic surface: 420.752	Hydrophilic surface: 115.366

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:

MMs03105602
PUBCHEM-ZINC04237761