MMsINC Database Search


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MMsINC code: MMs02272063

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O1C(c2c(cccc2)C1=O)c1ccccc1C

InChI:

InChI=1/C15H12O2/c1-10-6-2-3-7-11(10)14-12-8-4-5-9-13(12)15(16)17-14/h2-9,14H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9858 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.13083	SlogP: 3.35032	Reactive groups: 0

Topological Properties
Globularity: 0.182088	Sterimol/B1: 2.33139	Sterimol/B2: 2.57289	Sterimol/B3: 4.20552
Sterimol/B4: 6.65636	Sterimol/L: 11.8216

Surface and Volume Properties
Accessible surface: 421.517	Positive charged surface: 217.353	Negative charged surface: 204.164	Volume: 220.875
Hydrophobic surface: 354.838	Hydrophilic surface: 66.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.