MMsINC Database Search


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MMsINC code: MMs00052752

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1ccc(cc1)-c1ccccc1C(=O)C

InChI:

InChI=1/C15H14O2/c1-11(16)14-5-3-4-6-15(14)12-7-9-13(17-2)10-8-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4325 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.17391	SlogP: 3.5648	Reactive groups: 0

Topological Properties
Globularity: 0.0692739	Sterimol/B1: 2.34239	Sterimol/B2: 2.91042	Sterimol/B3: 3.41447
Sterimol/B4: 7.42374	Sterimol/L: 14.116

Surface and Volume Properties
Accessible surface: 449.84	Positive charged surface: 291.645	Negative charged surface: 155.704	Volume: 232.875
Hydrophobic surface: 421.665	Hydrophilic surface: 28.175

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.