MMsINC Database Search


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MMsINC code: MMs02450163

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)C1CCc2c1cccc2

InChI:

InChI=1/C17H16O3/c18-17(19)11-20-14-8-5-13(6-9-14)16-10-7-12-3-1-2-4-15(12)16/h1-6,8-9,16H,7,10-11H2,(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7777 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -4.69503	SlogP: 1.89337	Reactive groups: 0

Topological Properties
Globularity: 0.129396	Sterimol/B1: 2.29372	Sterimol/B2: 3.81698	Sterimol/B3: 3.90848
Sterimol/B4: 6.26285	Sterimol/L: 15.0187

Surface and Volume Properties
Accessible surface: 510.784	Positive charged surface: 286.479	Negative charged surface: 224.305	Volume: 263.5
Hydrophobic surface: 405.172	Hydrophilic surface: 105.612

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:

MMs02450162
NCID-ZINC05217899