MMsINC Database Search


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MMsINC code: MMs00002866

Type: Ionized
Formula: C₁₄H₁₁O₂-

SMILES:

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

InChI:

InChI=1/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8515 kcal/mol

Physical Properties
Molecular Weight: 211.24 g/mol	logS: -3.31866	SlogP: 1.5684	Reactive groups: 0

Topological Properties
Globularity: 0.248734	Sterimol/B1: 3.131	Sterimol/B2: 3.41148	Sterimol/B3: 4.47655
Sterimol/B4: 5.8155	Sterimol/L: 12.0084

Surface and Volume Properties
Accessible surface: 423.836	Positive charged surface: 206.47	Negative charged surface: 217.367	Volume: 213.75
Hydrophobic surface: 349.104	Hydrophilic surface: 74.732

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:

MMs00002865
ACROSORGANICS-ZINC00034687