MMsINC Database Search


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MMsINC code: MMs02658694

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1cc2Cc3cc(ccc3-c2cc1)C(=O)C

InChI:

InChI=1/C15H12O2/c1-9(16)10-2-4-14-11(6-10)7-12-8-13(17)3-5-15(12)14/h2-6,8,17H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8632 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.23246	SlogP: 3.16597	Reactive groups: 0

Topological Properties
Globularity: 0.0112102	Sterimol/B1: 2.37455	Sterimol/B2: 2.47993	Sterimol/B3: 3.62532
Sterimol/B4: 4.33547	Sterimol/L: 14.992

Surface and Volume Properties
Accessible surface: 437.563	Positive charged surface: 247.539	Negative charged surface: 178.299	Volume: 223
Hydrophobic surface: 346.131	Hydrophilic surface: 91.432

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.