MMsINC Database Search


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MMsINC code: MMs02547978

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

Oc1ccc(cc1C=O)Cc1ccccc1

InChI:

InChI=1/C14H12O2/c15-10-13-9-12(6-7-14(13)16)8-11-4-2-1-3-5-11/h1-7,9-10,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8688 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.14542	SlogP: 2.79547	Reactive groups: 1

Topological Properties
Globularity: 0.123808	Sterimol/B1: 2.16844	Sterimol/B2: 3.92053	Sterimol/B3: 4.54494
Sterimol/B4: 4.90029	Sterimol/L: 12.4509

Surface and Volume Properties
Accessible surface: 427.706	Positive charged surface: 257.537	Negative charged surface: 170.17	Volume: 212.75
Hydrophobic surface: 327.435	Hydrophilic surface: 100.271

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.