MMsINC Database Search


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MMsINC code: MMs02091498

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

Oc1cc(ccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C14H12O2/c1-10-7-8-12(13(15)9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9723 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.56966	SlogP: 2.93162	Reactive groups: 0

Topological Properties
Globularity: 0.12165	Sterimol/B1: 3.50891	Sterimol/B2: 3.57095	Sterimol/B3: 4.21423
Sterimol/B4: 5.0614	Sterimol/L: 13.4652

Surface and Volume Properties
Accessible surface: 435.276	Positive charged surface: 240.251	Negative charged surface: 195.026	Volume: 214.875
Hydrophobic surface: 362.713	Hydrophilic surface: 72.563

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.