MMsINC Database Search


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MMsINC code: MMs00044725

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1ccc(cc1C(=O)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.705 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.63113	SlogP: 3.12599	Reactive groups: 0

Topological Properties
Globularity: 0.0757316	Sterimol/B1: 2.20872	Sterimol/B2: 3.51788	Sterimol/B3: 3.73067
Sterimol/B4: 6.63355	Sterimol/L: 14.3033

Surface and Volume Properties
Accessible surface: 460.41	Positive charged surface: 272.688	Negative charged surface: 187.722	Volume: 231.75
Hydrophobic surface: 397.369	Hydrophilic surface: 63.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.