MMsINC Database Search


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MMsINC code: MMs00052757

Type: Ionized
Formula: C₁₄H₁₁O₂-

SMILES:

O=C([O-])c1ccccc1-c1cc(ccc1)C

InChI:

InChI=1/C14H12O2/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8174 kcal/mol

Physical Properties
Molecular Weight: 211.24 g/mol	logS: -4.51503	SlogP: 2.02552	Reactive groups: 0

Topological Properties
Globularity: 0.129073	Sterimol/B1: 2.38639	Sterimol/B2: 3.65628	Sterimol/B3: 5.14107
Sterimol/B4: 5.38453	Sterimol/L: 12.459

Surface and Volume Properties
Accessible surface: 423.441	Positive charged surface: 212.924	Negative charged surface: 208.433	Volume: 213.375
Hydrophobic surface: 349.748	Hydrophilic surface: 73.693

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

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Parent related molecule:

MMs00052756
APOLLO-ZINC02525660