MMsINC Database Search


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MMsINC code: MMs01226157

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1ccc(cc1)C

InChI:

InChI=1/C17H12O2/c1-11-6-8-12(9-7-11)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7055 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -4.90077	SlogP: 3.45762	Reactive groups: 1

Topological Properties
Globularity: 0.0270955	Sterimol/B1: 2.70224	Sterimol/B2: 2.90363	Sterimol/B3: 2.92091
Sterimol/B4: 5.83281	Sterimol/L: 15.4338

Surface and Volume Properties
Accessible surface: 475.096	Positive charged surface: 260.007	Negative charged surface: 215.088	Volume: 245.5
Hydrophobic surface: 405.42	Hydrophilic surface: 69.676

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.