MMsINC Database Search


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MMsINC code: MMs02216525

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3498 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.56954	SlogP: 3.12057	Reactive groups: 0

Topological Properties
Globularity: 0.0649612	Sterimol/B1: 3.00968	Sterimol/B2: 3.02787	Sterimol/B3: 3.97827
Sterimol/B4: 4.21213	Sterimol/L: 16.318

Surface and Volume Properties
Accessible surface: 463.152	Positive charged surface: 289.945	Negative charged surface: 173.206	Volume: 232.5
Hydrophobic surface: 425.408	Hydrophilic surface: 37.744

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.