MMsINC Database Search


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MMsINC code: MMs02791356

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])Cc1ccccc1-c1cc(ccc1)C

InChI:

InChI=1/C15H14O2/c1-11-5-4-7-12(9-11)14-8-3-2-6-13(14)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1482 kcal/mol

Physical Properties
Molecular Weight: 225.267 g/mol	logS: -4.5765	SlogP: 1.95439	Reactive groups: 0

Topological Properties
Globularity: 0.145735	Sterimol/B1: 2.54385	Sterimol/B2: 3.82304	Sterimol/B3: 4.51712
Sterimol/B4: 5.89484	Sterimol/L: 12.4086

Surface and Volume Properties
Accessible surface: 446.321	Positive charged surface: 239.477	Negative charged surface: 205.506	Volume: 229.5
Hydrophobic surface: 368.58	Hydrophilic surface: 77.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02791355
PUBCHEM-ZINC01256633