MMsINC Database Search


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MMsINC code: MMs02155526

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O=C(C)c1c2c(cc(cc2)C(=O)C)ccc1

InChI:

InChI=1/C14H12O2/c1-9(15)11-6-7-14-12(8-11)4-3-5-13(14)10(2)16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8507 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.8873	SlogP: 3.245	Reactive groups: 0

Topological Properties
Globularity: 0.012048	Sterimol/B1: 2.32378	Sterimol/B2: 2.51194	Sterimol/B3: 3.25434
Sterimol/B4: 5.80266	Sterimol/L: 13.1024

Surface and Volume Properties
Accessible surface: 419.199	Positive charged surface: 214.963	Negative charged surface: 193.334	Volume: 211.5
Hydrophobic surface: 345.433	Hydrophilic surface: 73.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.